Crystallography Open Database

Result : There are 246 entries in the selection

You can download the COD numbers of the selection as a text file

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Searching journal of publication like 'Acta Crystallographica Section B' volume of publication is 76

COD ID: 2022007
CIF file Formula: - C H3 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 244.66
Cell parameters: 6.092; 3.4919; 11.8481; 90; 103.898; 90;  

COD ID: 2022008
CIF file Formula: - C2 H2 N4 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 450.29
Cell parameters: 9.3255; 5.4503; 9.04; 90; 101.474; 90;  

COD ID: 2022009
CIF file Formula: - C33 H23 N O -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 2284.13
Cell parameters: 11.1055; 11.6712; 18.0627; 90; 102.675; 90;  

COD ID: 2022010
CIF file Formula: - C6 H14 N2 O7 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 1003.26
Cell parameters: 9.659; 9.672; 10.739; 90; 90; 90;  

COD ID: 2022011
CIF file Formula: - C7 H13 N O5 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 930.9
Cell parameters: 9.902; 9.248; 10.166; 90; 90; 90;  

COD ID: 2022012
CIF file Formula: - C41 H77.768 N2 O15.884 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 4675.8
Cell parameters: 11.624; 16.748; 24.018; 90; 90; 90;  

COD ID: 2022013
CIF file Formula: - C12 H14 N2 O4 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 1172.09
Cell parameters: 5.2951; 8.1213; 27.256; 90; 90; 90;  

COD ID: 2022014
CIF file Formula: - C3 H6 N6 O6 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P b c a
Cell volume: 1579.3
Cell parameters: 11.379; 10.5694; 13.1314; 90; 90; 90;  

COD ID: 2022015
CIF file Formula: - C3 H7 N O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/a 1
Cell volume: 453.13
Cell parameters: 10.7764; 9.1947; 4.7788; 90; 106.87; 90;  

COD ID: 2022016
CIF file Formula: - C9 H14 N2 O2 S -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P -1
Cell volume: 524.22
Cell parameters: 7.2934; 7.8145; 10.2181; 87.055; 70.569; 72.898;  

COD ID: 2022017
CIF file Formula: - C14 H11 N O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P b c a
Cell volume: 2189.1
Cell parameters: 11.827; 7.875; 23.504; 90; 90; 90;  

COD ID: 2022018
CIF file Formula: - C3 H7 N O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 421.2
Cell parameters: 5.789; 5.9387; 12.2516; 90; 90; 90;  

COD ID: 2022019
CIF file Formula: - C H3 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 244.996
Cell parameters: 6.0954; 3.4948; 11.8499; 90; 103.939; 90;  

COD ID: 2022020
CIF file Formula: - C8 H16 N2 O3 S -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 1052.7
Cell parameters: 13.089; 5.329; 15.921; 90; 108.57; 90;  

COD ID: 2022021
CIF file Formula: - C7 H13 N O5 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 926.2
Cell parameters: 9.866; 9.25; 10.149; 90; 90; 90;  

COD ID: 2022022
CIF file Formula: - C H3 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 244.54
Cell parameters: 6.095; 3.4881; 11.8462; 90; 103.842; 90;  

COD ID: 2022023
CIF file Formula: - C13 H19 N3 O6 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 1397.1
Cell parameters: 7.984; 9.535; 18.352; 90; 90; 90;  

COD ID: 2022024
CIF file Formula: - C16 H11 N O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P b c a
Cell volume: 2561.4
Cell parameters: 12.925; 8.273; 23.954; 90; 90; 90;  

COD ID: 2022025
CIF file Formula: - C H4 N2 O -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P -4 21 m
Cell volume: 145.8
Cell parameters: 5.578; 5.578; 4.686; 90; 90; 90;  

COD ID: 2022026
CIF file Formula: - C2 H5 N3 O S -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 500.05
Cell parameters: 7.2359; 7.3713; 9.4768; 90; 98.403; 90;  

COD ID: 2022027
CIF file Formula: - C6 H18 Cl2 N2 O4 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1
Cell volume: 292.75
Cell parameters: 5.4491; 7.3962; 8.1337; 79.382; 73.191; 69.544;  

COD ID: 2022028
CIF file Formula: - C7 H13 N O5 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 924.7
Cell parameters: 9.853; 9.251; 10.145; 90; 90; 90;  

COD ID: 2022029
CIF file Formula: - C7 H13 N O5 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 928.7
Cell parameters: 9.884; 9.253; 10.155; 90; 90; 90;  

COD ID: 2022030
CIF file Formula: - C5 H10 N2 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 688.3
Cell parameters: 7.4541; 9.4918; 9.7287; 90; 90; 90;  

COD ID: 2022031
CIF file Formula: - C17 H21 N O4 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 1529
Cell parameters: 7.431; 13.769; 14.944; 90; 90; 90;  

COD ID: 2022032
CIF file Formula: - C H3 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 245.096
Cell parameters: 6.0988; 3.4954; 11.8455; 90; 103.927; 90;  

COD ID: 2022033
CIF file Formula: - C H3 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 244.92
Cell parameters: 6.0939; 3.4965; 11.8441; 90; 103.951; 90;  

COD ID: 2022034
CIF file Formula: - C3 H7 N O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 452.002
Cell parameters: 6.6558; 7.8903; 8.6069; 90; 90; 90;  

COD ID: 2022035
CIF file Formula: - C4 H7 N3 O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 560.49
Cell parameters: 7.7161; 9.8337; 7.5131; 90; 100.523; 90;  

COD ID: 2022036
CIF file Formula: - C22 H36 N6 O7 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 2466.8
Cell parameters: 10.128; 12.486; 19.507; 90; 90; 90;  

COD ID: 2022037
CIF file Formula: - C5 H10 N2 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 688.57
Cell parameters: 7.4587; 9.4928; 9.725; 90; 90; 90;  

COD ID: 2022038
CIF file Formula: - C16 H17 N O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/n 1
Cell volume: 1238.21
Cell parameters: 8.5755; 10.1627; 14.2676; 90; 95.249; 90;  

COD ID: 2022039
CIF file Formula: - C3 H6 N6 O6 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P b c a
Cell volume: 1597.27
Cell parameters: 11.4425; 10.6106; 13.1558; 90; 90; 90;  

COD ID: 2022040
CIF file Formula: - C11 H21 N3 O5 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 1340.9
Cell parameters: 6.825; 9.042; 21.728; 90; 90; 90;  

COD ID: 2022041
CIF file Formula: - C H3 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 244.85
Cell parameters: 6.0937; 3.4929; 11.8533; 90; 103.948; 90;  

COD ID: 2022042
CIF file Formula: - C4 H9 N O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 570.166
Cell parameters: 9.1735; 11.4736; 5.4171; 90; 90; 90;  

COD ID: 2022043
CIF file Formula: - C7 H13 N O5 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 924.52
Cell parameters: 9.854; 9.249; 10.144; 90; 90; 90;  

COD ID: 2022044
CIF file Formula: - C5 H12 O5 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 656.3
Cell parameters: 8.264; 8.901; 8.9223; 90; 90; 90;  

COD ID: 2022045
CIF file Formula: - C13 H19 N O5 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 1361.6
Cell parameters: 7.235; 13.056; 14.415; 90; 90; 90;  

COD ID: 2022046
CIF file Formula: - C18 H28 N4 O5 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21 1
Cell volume: 988.7
Cell parameters: 9.598; 8.939; 12.17; 90; 108.75; 90;  

COD ID: 2022047
CIF file Formula: - C8 H18 N2 O4 S -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P b c a
Cell volume: 2145.53
Cell parameters: 8.3222; 9.5441; 27.0123; 90; 90; 90;  

COD ID: 2022048
CIF file Formula: - C10 H10 N4 O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 2039.77
Cell parameters: 11.0104; 10.0398; 18.604; 90; 97.32; 90;  

COD ID: 2022049
CIF file Formula: - C H3 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 243.786
Cell parameters: 6.0889; 3.487; 11.8299; 90; 103.93; 90;  

COD ID: 2022050
CIF file Formula: - C8 H8 N2 O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P -1
Cell volume: 362.99
Cell parameters: 5.7913; 8.2458; 8.9223; 116.823; 104.589; 91.602;  

COD ID: 2022051
CIF file Formula: - C5 H10 N2 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 690.2
Cell parameters: 7.4871; 9.4966; 9.7078; 90; 90; 90;  

COD ID: 2022052
CIF file Formula: - C6 H6 N12 O12 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/n 1
Cell volume: 1395.3
Cell parameters: 8.789; 12.474; 13.279; 90; 106.578; 90;  

COD ID: 2022053
CIF file Formula: - C6 H8 O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: C 1 2/m 1
Cell volume: 506.2
Cell parameters: 12.402; 6.47; 6.321; 90; 93.69; 90;  

COD ID: 2022054
CIF file Formula: - C H3 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 244.63
Cell parameters: 6.0931; 3.4921; 11.8409; 90; 103.842; 90;  

COD ID: 2022055
CIF file Formula: - C H3 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 244.579
Cell parameters: 6.0903; 3.4959; 11.8348; 90; 103.917; 90;  

COD ID: 2022056
CIF file Formula: - C19 H14 N2 O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 1467.9
Cell parameters: 7.875; 9.892; 18.843; 90; 90; 90;  

COD ID: 2022057
CIF file Formula: - C H6 N O3 P -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P b c a
Cell volume: 824.9
Cell parameters: 8.977; 9.186; 10.003; 90; 90; 90;  

COD ID: 2022058
CIF file Formula: - C5 H11 N4 O4 P -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/n 1
Cell volume: 900.88
Cell parameters: 5.8389; 19.3579; 8.0338; 90; 97.203; 90;  

COD ID: 2022059
CIF file Formula: - C5 H10 N2 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 688.6
Cell parameters: 7.4583; 9.4892; 9.7301; 90; 90; 90;  

COD ID: 2022060
CIF file Formula: - C H3 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 245.294
Cell parameters: 6.0988; 3.497; 11.8494; 90; 103.922; 90;  

COD ID: 2022061
CIF file Formula: - C9 H6 O S -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 727.67
Cell parameters: 4.0515; 10.1749; 17.6519; 90; 90; 90;  

COD ID: 2022062
CIF file Formula: - C15 H26.269 N3 O7.634 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21 1
Cell volume: 946.2
Cell parameters: 8.121; 9.299; 12.532; 90; 91.21; 90;  

COD ID: 2022063
CIF file Formula: - C17 H30 F N3 O9 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P -1
Cell volume: 1024.57
Cell parameters: 9.507; 9.9649; 11.0233; 94.182; 100.118; 91.432;  

COD ID: 2022064
CIF file Formula: - C15 H29 N5 O6 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21 1
Cell volume: 982.6
Cell parameters: 8.741; 9.42; 11.989; 90; 95.49; 90;  

COD ID: 2022065
CIF file Formula: - C6 H16 Cl2 N2 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21 1
Cell volume: 571.5
Cell parameters: 8.6224; 7.0489; 9.8061; 90; 106.486; 90;  

COD ID: 2022066
CIF file Formula: - C10 H14 N2 O5 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 1099.2
Cell parameters: 4.8462; 13.901; 16.316; 90; 90; 90;  

COD ID: 2022067
CIF file Formula: - C10 H10 N4 O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 2070.5
Cell parameters: 11.047; 10.129; 18.652; 90; 97.223; 90;  

COD ID: 2022068
CIF file Formula: - C H3 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 244.46
Cell parameters: 6.091; 3.4928; 11.8372; 90; 103.901; 90;  

COD ID: 2022069
CIF file Formula: - C10 H10 N4 O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 2014.7
Cell parameters: 10.978; 10.006; 18.488; 90; 97.223; 90;  

COD ID: 2022070
CIF file Formula: - C5 H13 Cl N2 O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21 1
Cell volume: 391.902
Cell parameters: 9.948; 7.9637; 4.9826; 90; 83.13; 90;  

COD ID: 2022071
CIF file Formula: - C8 H17 N3 O5 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21 1
Cell volume: 571.8
Cell parameters: 10.207; 4.78; 11.955; 90; 101.39; 90;  

COD ID: 2022072
CIF file Formula: - C4 H4 N2 O S -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P -1
Cell volume: 256.32
Cell parameters: 4.2427; 5.9648; 10.5801; 105.736; 94.912; 91.927;  

COD ID: 2022073
CIF file Formula: - C1.25 H3 O -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: I -4
Cell volume: 314.752
Cell parameters: 6.0867; 6.0867; 8.4958; 90; 90; 90;  

COD ID: 2022074
CIF file Formula: - C4 H3 N3 O -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P n a 21
Cell volume: 448.4
Cell parameters: 12.584; 9.699; 3.674; 90; 90; 90;  

COD ID: 2022075
CIF file Formula: - C10 H10 N4 O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 2057.99
Cell parameters: 11.0299; 10.0921; 18.6365; 90; 97.238; 90;  

COD ID: 2022076
CIF file Formula: - C7 H6 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 613.61
Cell parameters: 4.8818; 11.2009; 11.2335; 90; 92.621; 90;  

COD ID: 2022077
CIF file Formula: - C H3 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 244.54
Cell parameters: 6.0893; 3.4965; 11.8311; 90; 103.883; 90;  

COD ID: 2022078
CIF file Formula: - C6 H16 N2 O6 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 1013.6
Cell parameters: 9.572; 10.039; 10.548; 90; 90; 90;  

COD ID: 2022079
CIF file Formula: - C2 H4 N4 O4 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/n 1
Cell volume: 506.77
Cell parameters: 6.922; 6.501; 11.262; 90; 90.485; 90;  

COD ID: 2022080
CIF file Formula: - C13 H10 N2 O2 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 1051
Cell parameters: 13.659; 6.256; 12.862; 90; 107; 90;  

COD ID: 2022081
CIF file Formula: - C6 H15 Cl N2 O3 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 21 21 21
Cell volume: 923.72
Cell parameters: 5.4315; 9.8019; 17.3505; 90; 90; 90;  

COD ID: 2022082
CIF file Formula: - C17 H27 N3 O6 -
Comments: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76(3) (2020)
Space group: P 1 21 1
Cell volume: 987.3
Cell parameters: 8.845; 9.057; 12.364; 90; 94.56; 90;  

COD ID: 2108566
CIF file

HKL data

 Formula: - C7 H7.75 N Na O4.875 S -
Comments: Rekis, Toms; Schönleber, Andreas; van Smaalen, Sander On the puzzling case of sodium saccharinate 1.875-hydrate: structure description in (3+1)-dimensional superspace Acta Crystallographica Section B 76(1) (2020)
Space group: P 1 21/n 1
Cell volume: 15429
Cell parameters: 18.6212; 28.4622; 29.1642; 90; 93.4511; 90;  

COD ID: 2108567
CIF file

HKL data

 Formula: - C7 H4 N Na O4.875 S -
Comments: Rekis, Toms; Schönleber, Andreas; van Smaalen, Sander On the puzzling case of sodium saccharinate 1.875-hydrate: structure description in (3+1)-dimensional superspace Acta Crystallographica Section B 76(1) (2020)
Space group: C 1 2/n 1
Cell volume: 3857.25
Cell parameters: 18.6212; 7.11555; 29.1642; 90; 93.4511; 90;  

COD ID: 2108568
CIF file

HKL data

 Formula: - C11 H9 N O S -
Comments: Sweeting, Stephen G.; Hall, Charlie L.; Potticary, Jason; Pridmore, Natalie E.; Warren, Stephen D.; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Hall, Simon R. The solubility and stability of heterocyclic chalcones compared with <i>trans</i>-chalcone Acta Crystallographica Section B 76(1) (2020)
Space group: P 1 21/c 1
Cell volume: 1925.47
Cell parameters: 15.0288; 5.3086; 24.444; 90; 99.133; 90;  

COD ID: 2108569
CIF file

HKL data

Original IUCr paper

 Formula: - Cd41 Ir8 -
Comments: Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system Acta Crystallographica Section B 76(1) (2020)
Space group: R -3 :H
Cell volume: 3081.1
Cell parameters: 14.896; 14.896; 16.0338; 90; 90; 120;  

COD ID: 2108570
CIF file

HKL data

Original IUCr paper

 Formula: - Cd86.45 Cu7.147 Ir7.318 -
Comments: Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system Acta Crystallographica Section B 76(1) (2020)
Space group: F -4 3 m
Cell volume: 7933.6
Cell parameters: 19.9445; 19.9445; 19.9445; 90; 90; 90;  

COD ID: 2108571
CIF file

HKL data

Original IUCr paper

 Formula: - Cd86.366 Cu7.584 Ir6.698 -
Comments: Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system Acta Crystallographica Section B 76(1) (2020)
Space group: F -4 3 m
Cell volume: 7907
Cell parameters: 19.922; 19.922; 19.922; 90; 90; 90;  

COD ID: 2108572
CIF file

HKL data

Original IUCr paper

 Formula: - Cd81.199 Cu15.659 Ir5.873 -
Comments: Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system Acta Crystallographica Section B 76(1) (2020)
Space group: F -4 3 m
Cell volume: 7744.8
Cell parameters: 19.785; 19.785; 19.785; 90; 90; 90;  

COD ID: 2108573
CIF file

HKL data

Original IUCr paper

 Formula: - Cd81.64 Cu15.796 Ir5.306 -
Comments: Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system Acta Crystallographica Section B 76(1) (2020)
Space group: F -4 3 m
Cell volume: 7801.5
Cell parameters: 19.8332; 19.8332; 19.8332; 90; 90; 90;  

COD ID: 2108574
CIF file

HKL data

Original IUCr paper

 Formula: - Cd80.144 Cu17.218 Ir5.638 -
Comments: Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system Acta Crystallographica Section B 76(1) (2020)
Space group: F -4 3 m
Cell volume: 7650.1
Cell parameters: 19.7041; 19.7041; 19.7041; 90; 90; 90;  

COD ID: 2108575
CIF file

HKL data

 Formula: - C9 H11 N O2 -
Comments: Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API) Acta Crystallographica Section B 76(1) (2020)
Space group: P 1 21/c 1
Cell volume: 896
Cell parameters: 8.1928; 5.4539; 20.07; 90; 91.47; 90;  

COD ID: 2108576
CIF file

HKL data

 Formula: - C9 H11 N O2 -
Comments: Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API) Acta Crystallographica Section B 76(1) (2020)
Space group: P 1 21/c 1
Cell volume: 868
Cell parameters: 8.24; 5.4015; 19.519; 90; 91.55; 90;  

COD ID: 2108577
CIF file

HKL data

 Formula: - C9 H11 N O2 -
Comments: Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API) Acta Crystallographica Section B 76(1) (2020)
Space group: P 1 21/c 1
Cell volume: 810
Cell parameters: 6.305; 5.1839; 24.94; 90; 96.25; 90;  

COD ID: 2108578
CIF file

HKL data

 Formula: - C9 H11 N O2 -
Comments: Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API) Acta Crystallographica Section B 76(1) (2020)
Space group: P 1 21/c 1
Cell volume: 804
Cell parameters: 6.3679; 5.1671; 24.58; 90; 96.25; 90;  

COD ID: 2108579
CIF file

HKL data

 Formula: - C9 H11 N O2 -
Comments: Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API) Acta Crystallographica Section B 76(1) (2020)
Space group: P 1 21/c 1
Cell volume: 798
Cell parameters: 6.341; 5.1594; 24.52; 90; 96.05; 90;  

COD ID: 2108580
CIF file

HKL data

 Formula: - C9 H11 N O2 -
Comments: Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API) Acta Crystallographica Section B 76(1) (2020)
Space group: P 1 21/c 1
Cell volume: 860.5
Cell parameters: 8.171; 5.3995; 19.515; 90; 92; 90;  

COD ID: 2108581
CIF file

HKL data

 Formula: - C9 H11 N O2 -
Comments: Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API) Acta Crystallographica Section B 76(1) (2020)
Space group: P 1 21/c 1
Cell volume: 810.5
Cell parameters: 6.3608; 5.183; 24.75; 90; 96.66; 90;  

COD ID: 2108582
CIF file

HKL data

 Formula: - C9 H11 N O2 -
Comments: Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API) Acta Crystallographica Section B 76(1) (2020)
Space group: P 1 21/c 1
Cell volume: 809
Cell parameters: 6.3399; 5.1789; 24.8; 90; 96.58; 90;  

COD ID: 2108583
CIF file

HKL data

Original IUCr paper

 Formula: - C30 H44 N30 O32 V10 -
Comments: Sedghiniya, Sima; Soleimannejad, Janet; Jahani, Zohreh; Davoodi, Jamshid; Janczak, Jan Crystal engineering of an adenine‒decavanadate molecular device towards label-free chemical sensing and biological screening Acta Crystallographica Section B 76(1) (2020)
Space group: P -1
Cell volume: 1481.18
Cell parameters: 11.3756; 11.5611; 14.0894; 73.533; 67.176; 60.845;  

COD ID: 2108584
CIF file

HKL data

 Formula: - C8 H7 N O3 -
Comments: Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals Acta Crystallographica Section B 76(2) (2020)
Space group: P 1 21/c 1
Cell volume: 698.29
Cell parameters: 8.7958; 7.5909; 10.8134; 90; 104.722; 90;  

COD ID: 2108585
CIF file

HKL data

 Formula: - C10 H11 N O3 -
Comments: Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals Acta Crystallographica Section B 76(2) (2020)
Space group: P 1 21/c 1
Cell volume: 935
Cell parameters: 8.74; 10.989; 9.736; 90; 90.75; 90;  

COD ID: 2108586
CIF file

HKL data

 Formula: - C10 H11 N O3 -
Comments: Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals Acta Crystallographica Section B 76(2) (2020)
Space group: P -1
Cell volume: 924.56
Cell parameters: 7.8898; 8.5729; 14.2922; 88.333; 89.646; 73.099;  

COD ID: 2108587
CIF file

HKL data

 Formula: - C9 H9 N O4 -
Comments: Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals Acta Crystallographica Section B 76(2) (2020)
Space group: P 1 21/n 1
Cell volume: 1674.54
Cell parameters: 11.6065; 7.3059; 20.0511; 90; 99.977; 90;  

COD ID: 2108588
CIF file

HKL data

 Formula: - C24 H14 Cu N6 O12 -
Comments: Torres, Juan F.; Bello-Vieda, Nestor J.; Macías, Mario A.; Rabelo, Renato; Lloret, Francisco; Muñoz-Castro, Alvaro; Hurtado, John J. Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II^ complexes Acta Crystallographica Section B 76(2) (2020)
Space group: P 1 21/c 1
Cell volume: 2515.1
Cell parameters: 11.2998; 25.77; 9.3086; 90; 111.894; 90;  

COD ID: 2108589
CIF file

HKL data

 Formula: - C52 H28 Cu2 N12 O24 -
Comments: Torres, Juan F.; Bello-Vieda, Nestor J.; Macías, Mario A.; Rabelo, Renato; Lloret, Francisco; Muñoz-Castro, Alvaro; Hurtado, John J. Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II^ complexes Acta Crystallographica Section B 76(2) (2020)
Space group: P 1 21/c 1
Cell volume: 2641.9
Cell parameters: 11.285; 26.65; 9.4293; 90; 111.31; 90;  

COD ID: 2108590
CIF file

HKL data

Original IUCr paper

 Formula: - C25 H44 Cl N O10 -
Comments: Li, Han-qing; Xu, Jia-yin; Gao, Yuan-yuan; Jin, Liang; Chen, Jian-ming; Chen, Feng-zheng Supramolecular structure, <i>in vivo</i> biological activities and molecular-docking-based potential cardiotoxic exploration of aconine hydrochloride monohydrate as a novel salt form Acta Crystallographica Section B 76(2) (2020)
Space group: P 21 21 21
Cell volume: 8321.5
Cell parameters: 16.3296; 16.3759; 31.1186; 90; 90; 90;  

COD ID: 2108591
CIF file

HKL data

 Formula: - C28 H50 Cu N6 O7 -
Comments: Shin, Jong Won; Jeong, Ah Rim; Kim, Younghak; Kim, Dae-Woong; Lee, Sang-Geul; Lee, Hyosun; Moon, Dohyun Solvent-triggered single-crystal-to-single-crystal transformation from a monomeric to polymeric copper(II) complex based on an aza macrocyclic ligand Acta Crystallographica Section B 76(2) (2020)
Space group: P -1
Cell volume: 1600.5
Cell parameters: 10.946; 12.502; 13.029; 70.34; 79.99; 73.06;  

COD ID: 2108592
CIF file

HKL data

 Formula: - C30 H52 Cu N6 O6 -
Comments: Shin, Jong Won; Jeong, Ah Rim; Kim, Younghak; Kim, Dae-Woong; Lee, Sang-Geul; Lee, Hyosun; Moon, Dohyun Solvent-triggered single-crystal-to-single-crystal transformation from a monomeric to polymeric copper(II) complex based on an aza macrocyclic ligand Acta Crystallographica Section B 76(2) (2020)
Space group: P b c n
Cell volume: 3430.9
Cell parameters: 11.386; 14.063; 21.427; 90; 90; 90;  

COD ID: 2108593
CIF file

HKL data

 Formula: - C60 H80 O46 -
Comments: Balakrishnan, C.; Manonmani, M.; Rafi Ahamed, S.; Vinitha, G.; Meenakshisundaram, S. P.; Sockalingam, R. M. Supramolecular cocrystals of O—H···O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties Acta Crystallographica Section B 76(2) (2020)
Space group: P -1
Cell volume: 1794.4
Cell parameters: 10.2989; 14.3586; 14.5679; 115.521; 103.49; 100.116;  

COD ID: 2108594
CIF file

HKL data

 Formula: - C30 H40 O20 -
Comments: Balakrishnan, C.; Manonmani, M.; Rafi Ahamed, S.; Vinitha, G.; Meenakshisundaram, S. P.; Sockalingam, R. M. Supramolecular cocrystals of O—H···O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties Acta Crystallographica Section B 76(2) (2020)
Space group: P -1
Cell volume: 848.29
Cell parameters: 7.5073; 8.0208; 14.723; 77.133; 79.494; 84.408;  

COD ID: 2108595
CIF file

HKL data

Original IUCr paper

 Formula: - C34 H44 Mg N6 O10 S2 -
Comments: Abouhakim, Hanane; Nilsson Lill, Sten O.; Quayle, Michael J.; Norberg, Stefan T.; Hassanpour, Ali; Pask, Christopher M. The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate Acta Crystallographica Section B 76(2) (2020)
Space group: P 1 21/c 1
Cell volume: 1877.1
Cell parameters: 17.475; 8.051; 14.19; 90; 109.91; 90;  

COD ID: 2108596
CIF file Formula: - C10 H8 N4 O5 -
Comments: Dudek, Marta K.; Paluch, Piotr; Pindelska, Edyta Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography Acta Crystallographica Section B 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 1087.8
Cell parameters: 11.67; 11.4666; 8.494; 90; 106.848; 90;  

COD ID: 2108597
CIF file

HKL data

 Formula: - C20 H16 N8 O10 -
Comments: Dudek, Marta K.; Paluch, Piotr; Pindelska, Edyta Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography Acta Crystallographica Section B 76(3) (2020)
Space group: P -1
Cell volume: 1138.5
Cell parameters: 22.183; 12.546; 5.3092; 51.074; 92.16; 97.31;  

COD ID: 2108598
CIF file

HKL data

 Formula: - C21 H14 N2 O2 -
Comments: Schlesinger, Carina; Hammer, Sonja M.; Gorelik, Tatiana E.; Schmidt, Martin U. Orientational disorder of monomethyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair distribution function and lattice-energy minimizations Acta Crystallographica Section B 76(3) (2020)
Space group: P -1
Cell volume: 371.37
Cell parameters: 3.82563; 6.50848; 15.2148; 89.522; 91.9447; 101.226;  

COD ID: 2108599
CIF file Formula: - C24 H22 F4 Si2 -
Comments: Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds Acta Crystallographica Section B 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 2329.1
Cell parameters: 6.7352; 14.8514; 23.3648; 90; 94.735; 90;  

COD ID: 2108600
CIF file

HKL data

Original IUCr paper

 Formula: - C24 H22 F4 Si2 -
Comments: Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds Acta Crystallographica Section B 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 2433.5
Cell parameters: 6.905; 14.948; 23.66; 90; 94.82; 90;  

COD ID: 2108601
CIF file

HKL data

 Formula: - C36 H50 Si2 -
Comments: Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds Acta Crystallographica Section B 76(3) (2020)
Space group: P -1
Cell volume: 825.6
Cell parameters: 8.602; 10.085; 11.209; 115.07; 102.61; 98.82;  

COD ID: 2108602
CIF file

HKL data

Original IUCr paper

 Formula: - C21 H20 Cl N2 O3 Re -
Comments: Kia, Reza; Kalaghchi, Azadeh Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies Acta Crystallographica Section B 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 2091.4
Cell parameters: 7.2923; 23.44; 12.75; 90; 106.337; 90;  

COD ID: 2108603
CIF file

HKL data

 Formula: - C23 H24.4 Cl N2 O3 Re -
Comments: Kia, Reza; Kalaghchi, Azadeh Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies Acta Crystallographica Section B 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 2334.9
Cell parameters: 8.2294; 36.355; 8.1035; 90; 105.614; 90;  

COD ID: 2108604
CIF file

HKL data

 Formula: - C25 H28 Cl N2 O3 Re -
Comments: Kia, Reza; Kalaghchi, Azadeh Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies Acta Crystallographica Section B 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 2506.5
Cell parameters: 9.998; 30.878; 8.209; 90; 98.497; 90;  

COD ID: 2108605
CIF file

HKL data

 Formula: - C29 H36 Cl N2 O3 Re -
Comments: Kia, Reza; Kalaghchi, Azadeh Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies Acta Crystallographica Section B 76(3) (2020)
Space group: P n m a
Cell volume: 2954.2
Cell parameters: 13.0248; 21.7653; 10.421; 90; 90; 90;  

COD ID: 2108606
CIF file

HKL data

 Formula: - C52 H32 N8 O8 S2 Zn2 -
Comments: Shi, Zhi-Qiang; Ji, Ning-Ning; Hu, Hai-Liang A new Zn^II^ metallocryptand with unprecedented diflexure helix induced by V-shaped diimidazole building blocks Acta Crystallographica Section B 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 4647.5
Cell parameters: 7.8461; 20.359; 29.189; 90; 94.612; 90;  

COD ID: 2108607
CIF file

HKL data

 Formula: - C36 H58 O4 -
Comments: Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D. Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle Acta Crystallographica Section B 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 1660.9
Cell parameters: 22.486; 8.8585; 8.3874; 90; 96.221; 90;  

COD ID: 2108608
CIF file

HKL data

 Formula: - C28 H38 O6 -
Comments: Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D. Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle Acta Crystallographica Section B 76(3) (2020)
Space group: P -1
Cell volume: 654.5
Cell parameters: 8.554; 8.6844; 9.81; 100.26; 109.1; 100.53;  

COD ID: 2108609
CIF file

HKL data

 Formula: - C18 H18 O6 -
Comments: Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D. Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle Acta Crystallographica Section B 76(3) (2020)
Space group: P 1 21 1
Cell volume: 1570
Cell parameters: 11.304; 10.064; 14.496; 90; 107.822; 90;  

COD ID: 2108610
CIF file

HKL data

 Formula: - C16 H18 O4 -
Comments: Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D. Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle Acta Crystallographica Section B 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 1441.97
Cell parameters: 13.1; 7.6709; 15.2881; 90; 110.181; 90;  

COD ID: 2108611
CIF file Formula: - C9 H13 N O2 S2 -
Comments: Vénosová, Barbora; Koziskova, Julia; Kožíšek, Jozef; Herich, Peter; Lušpai, Karol; Petricek, Vaclav; Hartung, Jens; Müller, Mike; Hübschle, Christian B.; van Smaalen, Sander; Bucinsky, Lukas Charge density of 4-methyl-3-[(tetrahydro-2<i>H</i>-pyran-2-yl)oxy]thiazole-2(3<i>H</i>)-thione. A comprehensive multipole refinement, maximum entropy method and density functional theory study Acta Crystallographica Section B 76(3) (2020)
Space group: P 1 21/n 1
Cell volume: 1077.54
Cell parameters: 9.8106; 10.5345; 10.4312; 90; 91.787; 90;  

COD ID: 2108612
CIF file

HKL data

 Formula: - Mo O6 Pr2 -
Comments: Voronkova, Valentina I.; Antipin, Alexander M.; Sorokin, Timofei A.; Novikova, Nataliya E.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Kvartalov, Vladimir B.; Presniakov, Mikhail Yu.; Bondarenko, Vladimir I.; Vasiliev, Alexander L.; Sorokina, Nataliya I. Synthesis, structure and properties of layered Pr~2~MoO~6~-based oxymolybdates doped with Mg Acta Crystallographica Section B 76(3) (2020)
Space group: I -4 c 2
Cell volume: 1027.83
Cell parameters: 5.696; 5.696; 31.6796; 90; 90; 90;  

COD ID: 2108613
CIF file

HKL data

 Formula: - Mg0.026 Mo0.974 O5.94 Pr2 -
Comments: Voronkova, Valentina I.; Antipin, Alexander M.; Sorokin, Timofei A.; Novikova, Nataliya E.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Kvartalov, Vladimir B.; Presniakov, Mikhail Yu.; Bondarenko, Vladimir I.; Vasiliev, Alexander L.; Sorokina, Nataliya I. Synthesis, structure and properties of layered Pr~2~MoO~6~-based oxymolybdates doped with Mg Acta Crystallographica Section B 76(3) (2020)
Space group: I -4 c 2
Cell volume: 1029.21
Cell parameters: 5.6979; 5.6979; 31.7012; 90; 90; 90;  

COD ID: 2108614
CIF file

HKL data

 Formula: - Al Cu K O8 P2 -
Comments: Yakubovich, Olga; Kiriukhina, Galina; Shvanskaya, Larisa; Volkov, Anatoliy; Dimitrova, Olga Joint crystallization of KCuAl[PO~4~]~2~ and K(Al,Zn)~2~[(P,Si)O~4~]~2~: crystal chemistry and mechanism of formation of phosphate-silicate epitaxial heterostructure Acta Crystallographica Section B 76(3) (2020)
Space group: P 1 21/c 1
Cell volume: 639.11
Cell parameters: 5.027; 14.047; 9.263; 90; 102.29; 90;  

COD ID: 2108615
CIF file

HKL data

 Formula: - Al3 K2 O16 P3 Si Zn -
Comments: Yakubovich, Olga; Kiriukhina, Galina; Shvanskaya, Larisa; Volkov, Anatoliy; Dimitrova, Olga Joint crystallization of KCuAl[PO~4~]~2~ and K(Al,Zn)~2~[(P,Si)O~4~]~2~: crystal chemistry and mechanism of formation of phosphate-silicate epitaxial heterostructure Acta Crystallographica Section B 76(3) (2020)
Space group: C 1 2/c 1
Cell volume: 1479.9
Cell parameters: 13.234; 13.121; 8.6581; 90; 100.14; 90;  

COD ID: 2108616
CIF file

HKL data

 Formula: - Ca2 H14 O23 P2 U3 -
Comments: Plášil, Jakub; Kiefer, Boris; Ghazisaeed, Seyedat; Philippo, Simon Hydrogen bonding in the crystal structure of phurcalite, Ca~2~[(UO~2~)~3~O~2~(PO~4~)~2~]·7H~2~O: single-crystal X-ray study and TORQUE calculations Acta Crystallographica Section B 76(3) (2020)
Space group: P b c a
Cell volume: 3763.8
Cell parameters: 17.3785; 15.9864; 13.5477; 90; 90; 90;  

COD ID: 2108617
CIF file

HKL data

 Formula: - Ga105.3 Mg69.48 Ni48 -
Comments: Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Rozdzynska-Kielbik, Beata; Cichowicz, Grzegorz; Cyranski, Michał K.; Chumak, Ihor; Ehrenberg, Helmut New cubic cluster phases in the Mg‒Ni‒Ga system Acta Crystallographica Section B 76(4) (2020)
Space group: F d -3 m :2
Cell volume: 7835.7
Cell parameters: 19.8621; 19.8621; 19.8621; 90; 90; 90;  

COD ID: 2108618
CIF file

HKL data

 Formula: - Ga8 Mg24 Ni16 -
Comments: Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Rozdzynska-Kielbik, Beata; Cichowicz, Grzegorz; Cyranski, Michał K.; Chumak, Ihor; Ehrenberg, Helmut New cubic cluster phases in the Mg‒Ni‒Ga system Acta Crystallographica Section B 76(4) (2020)
Space group: F d -3 m :2
Cell volume: 1516.4
Cell parameters: 11.4886; 11.4886; 11.4886; 90; 90; 90;  

COD ID: 2108619
CIF file

HKL data

 Formula: - C13 H22 N2 O5 -
Comments: Li, Zihan; Yang, Pengpeng; Liu, Haodong; Liu, Jun; Zhu, Sha; Li, Xiaojie; Zhuang, Wei; Wu, Jinglan; Ying, Hanjie Crystal forms and phase transformation of 1,5-pentanediamine-terephthalate: a bio-based nylon 5T monomer Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 21/c 1
Cell volume: 1435
Cell parameters: 9.8441; 10.8561; 13.5205; 90; 96.728; 90;  

COD ID: 2108620
CIF file

HKL data

 Formula: - C13 H20 N2 O4 -
Comments: Li, Zihan; Yang, Pengpeng; Liu, Haodong; Liu, Jun; Zhu, Sha; Li, Xiaojie; Zhuang, Wei; Wu, Jinglan; Ying, Hanjie Crystal forms and phase transformation of 1,5-pentanediamine-terephthalate: a bio-based nylon 5T monomer Acta Crystallographica Section B 76(4) (2020)
Space group: P -1
Cell volume: 707.87
Cell parameters: 8.2881; 9.5302; 10.6708; 113.46; 105.99; 99.162;  

COD ID: 2108621
CIF file

HKL data

 Formula: - C26 H31.34 N6 Ni2 O16.67 -
Comments: Chahkandi, Mohammad; Keivanloo Shahrestanaki, Abolfazl; Mirzaei, Masoud; Nawaz Tahir, Muhammad; Mague, Joel T. Crystal and molecular structure of [Ni{2-H~2~NC(=O)C~5~H~4~N}~2~(H~2~O)~2~][Ni{2,6-(O~2~C)~2~C~5~H~3~N}~2~]·4.67H~2~O; DFT studies on hydrogen bonding energies in the crystal Acta Crystallographica Section B 76(4) (2020)
Space group: P -1
Cell volume: 1657.7
Cell parameters: 10.1294; 12.2011; 14.243; 82.035; 74.232; 79.373;  

COD ID: 2108622
CIF file Formula: - C3 H18 F9 Gd O18 S3 -
Comments: Janicki, Rafał; Starynowicz, Przemysław Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate ‒ insight into Gd^III^—OH~2~ bonding Acta Crystallographica Section B 76(4) (2020)
Space group: P 63/m
Cell volume: 1203.39
Cell parameters: 13.7828; 13.7828; 7.3148; 90; 90; 120;  

COD ID: 2108623
CIF file

HKL data

 Formula: - C23 H16 Ag2 N3 S16 -
Comments: Foury-Leylekian, Pascale; Ilakovac, Vita; Fertey, Pierre; Baledent, Victor; Milat, Ognjen; Miyagawa, Kazuya; Kanoda, Kazushi; Hiramatsu, Takaaki; Yoshida, Yukihiro; Saito, Gunzi; Alemany, Pere; Canadell, Enric; Tomic, Silvia; Pouget, Jean-Paul New insights into the structural properties of κ-(BEDT-TTF)~2~Ag~2~(CN)~3~ spin liquid Acta Crystallographica Section B 76(4) (2020)
Space group: P -1
Cell volume: 1715.4
Cell parameters: 15.0062; 8.582; 13.3243; 89.984; 91.447; 90.002;  

COD ID: 2108624
CIF file

HKL data

 Formula: - C23 H16 Ag2 N3 S16 -
Comments: Foury-Leylekian, Pascale; Ilakovac, Vita; Fertey, Pierre; Baledent, Victor; Milat, Ognjen; Miyagawa, Kazuya; Kanoda, Kazushi; Hiramatsu, Takaaki; Yoshida, Yukihiro; Saito, Gunzi; Alemany, Pere; Canadell, Enric; Tomic, Silvia; Pouget, Jean-Paul New insights into the structural properties of κ-(BEDT-TTF)~2~Ag~2~(CN)~3~ spin liquid Acta Crystallographica Section B 76(4) (2020)
Space group: P -1
Cell volume: 1756.56
Cell parameters: 15.0831; 8.6447; 13.4755; 90.012; 91.364; 89.998;  

COD ID: 2108625
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 21 1
Cell volume: 876.9
Cell parameters: 8.21; 6.33; 17.277; 90; 102.41; 90;  

COD ID: 2108626
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 21/c 1
Cell volume: 1776.2
Cell parameters: 9.705; 13.476; 13.843; 90; 101.159; 90;  

COD ID: 2108627
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 21/c 1
Cell volume: 1758.9
Cell parameters: 9.642; 13.292; 13.931; 90; 99.89; 90;  

COD ID: 2108628
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 21 1
Cell volume: 862.2
Cell parameters: 8.317; 6.0774; 17.513; 90; 103.095; 90;  

COD ID: 2108629
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 21/c 1
Cell volume: 3528.1
Cell parameters: 13.366; 11.6008; 30.052; 90; 130.787; 90;  

COD ID: 2108630
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: C 1 2/c 1
Cell volume: 3525
Cell parameters: 22.323; 13.499; 11.828; 90; 98.459; 90;  

COD ID: 2108631
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: C 1 2/c 1
Cell volume: 3505.8
Cell parameters: 36.448; 6.1171; 16.087; 90; 102.193; 90;  

COD ID: 2108632
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P c a 21
Cell volume: 1778.7
Cell parameters: 16.559; 17.595; 6.1048; 90; 90; 90;  

COD ID: 2108633
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 21/c 1
Cell volume: 1775.9
Cell parameters: 9.445; 21.293; 9.59; 90; 112.96; 90;  

COD ID: 2108634
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: C 1 2/c 1
Cell volume: 3494.9
Cell parameters: 36.079; 6.2372; 16.051; 90; 104.627; 90;  

COD ID: 2108635
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 c 1
Cell volume: 1768.8
Cell parameters: 17.468; 6.2025; 16.338; 90; 92.208; 90;  

COD ID: 2108636
CIF file Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 21/c 1
Cell volume: 1748.9
Cell parameters: 18.194; 6.147; 16.182; 90; 104.903; 90;  

COD ID: 2108637
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 n 1
Cell volume: 883.9
Cell parameters: 7.6714; 7.1287; 16.428; 90; 100.298; 90;  

COD ID: 2108638
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P b c a
Cell volume: 3577.8
Cell parameters: 16.643; 6.1042; 35.217; 90; 90; 90;  

COD ID: 2108639
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 21/c 1
Cell volume: 1727.5
Cell parameters: 12.287; 11.3169; 22.191; 90; 145.954; 90;  

COD ID: 2108640
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 21/c 1
Cell volume: 1733.2
Cell parameters: 12.947; 10.4113; 22.59; 90; 145.306; 90;  

COD ID: 2108641
CIF file Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P -1
Cell volume: 1779.74
Cell parameters: 11.137; 11.8983; 15.127; 73.675; 71.73; 72.936;  

COD ID: 2108642
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P -1
Cell volume: 1761.4
Cell parameters: 10.6975; 13.2186; 13.6339; 68.667; 80.428; 81.09;  

COD ID: 2108643
CIF file

HKL data

 Formula: - C22 H17 F4 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P 1 21/c 1
Cell volume: 1776.4
Cell parameters: 11.322; 12.437; 20.012; 90; 140.922; 90;  

COD ID: 2108644
CIF file

HKL data

 Formula: - C22 H21 N O -
Comments: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies Acta Crystallographica Section B 76(4) (2020)
Space group: P b c a
Cell volume: 3373.1
Cell parameters: 10.3744; 16.379; 19.851; 90; 90; 90;  

COD ID: 2108645
CIF file

HKL data

Original IUCr paper

 Formula: - C21 H16 N2 O4 -
Comments: Nespolo, Massimo; Smaha, Rebecca W.; Parkin, Sean Zero-obliquity twin lattice quasi-symmetry threefold twinning in 1-{(<i>R</i>)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione Acta Crystallographica Section B 76(4) (2020)
Space group: B 1 21 1
Cell volume: 10357
Cell parameters: 15.5993; 49.062; 15.6099; 90; 119.896; 90;  

COD ID: 2108646
CIF file

HKL data

 Formula: - Al3 B4 O12 Sm -
Comments: Oreshonkov, A. S.; Shestakov, N. P.; Molokeev, M. S.; Aleksandrovsky, A. S.; Gudim, I. A.; Temerov, V. L.; Adichtchev, S. V.; Pugachev, A. M.; Nemtsev, I. V.; Pogoreltsev, E. I.; Denisenko, Y. G. Monoclinic SmAl~3~(BO~3~)~4~: synthesis, structural and spectroscopic properties Acta Crystallographica Section B 76(4) (2020)
Space group: C 1 2/c 1
Cell volume: 730.73
Cell parameters: 7.2386; 9.3412; 11.1013; 90; 103.224; 90;  

COD ID: 2108647
CIF file Formula: - B4 Ca3 Eu2 O12 -
Comments: Kosyl, Katarzyna M.; Paszkowicz, Wojciech; Shekhovtsov, Alexey N.; Kosmyna, Miron B.; Antonowicz, Jerzy; Olczak, Adam; Fitch, Andrew N. Variation of cation distribution with temperature and its consequences on thermal expansion for Ca~3~Eu~2~(BO~3~)~4~ Acta Crystallographica Section B 76(4) (2020) 554-562
Space group: P n m a
Cell volume: 968.727
Cell parameters: 7.20378; 15.57492; 8.63406; 90; 90; 90;  

COD ID: 2108648
CIF file

Original IUCr paper

 Formula: - B Fe2.654 Mg0.346 O5 -
Comments: Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Bubnova, Rimma S.; Vagizov, Farit G.; Shablinskii, Andrey P.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V. Investigation of thermal behavior of mixed-valent iron borates vonsenite and hulsite containing [O<i>M</i>~4~]<i>^n^</i>^+^ and [O<i>M</i>~5~]<i>^n^</i>^+^ oxocentred polyhedra by <i>in situ</i> high-temperature Mössbauer spectroscopy, X-ray diffraction and thermal analysis Acta Crystallographica Section B 76(4) (2020) 543-553
Space group: P b a m
Cell volume: 354.69
Cell parameters: 9.3914; 12.3034; 3.0697; 90; 90; 90;  

COD ID: 2108649
CIF file

Original IUCr paper

 Formula: - B Fe2.654 Mg0.346 O5 -
Comments: Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Bubnova, Rimma S.; Vagizov, Farit G.; Shablinskii, Andrey P.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V. Investigation of thermal behavior of mixed-valent iron borates vonsenite and hulsite containing [O<i>M</i>~4~]<i>^n^</i>^+^ and [O<i>M</i>~5~]<i>^n^</i>^+^ oxocentred polyhedra by <i>in situ</i> high-temperature Mössbauer spectroscopy, X-ray diffraction and thermal analysis Acta Crystallographica Section B 76(4) (2020) 543-553
Space group: P b a m
Cell volume: 358.58
Cell parameters: 9.425; 12.3528; 3.0799; 90; 90; 90;  

COD ID: 2108650
CIF file Formula: - C2 D10 O3 S -
Comments: Fortes, A. D.; Ponsonby, J.; Kirichek, O.; García-Sakai, V. On the crystal structures and phase transitions of hydrates in the binary dimethyl sulfoxide‒water system Acta Crystallographica Section B 76(5) (2020)
Space group: P 1 21/c 1
Cell volume: 615.714
Cell parameters: 6.30238; 9.05654; 11.22025; 90; 105.969; 90;  

COD ID: 2108651
CIF file Formula: - C2 D12 O4 S -
Comments: Fortes, A. D.; Ponsonby, J.; Kirichek, O.; García-Sakai, V. On the crystal structures and phase transitions of hydrates in the binary dimethyl sulfoxide‒water system Acta Crystallographica Section B 76(5) (2020)
Space group: P 1 21/c 1
Cell volume: 710.183
Cell parameters: 10.266194; 7.01113; 10.068968; 90; 101.503; 90;  

COD ID: 2108652
CIF file

HKL data

 Formula: - Cl Na -
Comments: Tsirelson, Vladimir; Stash, Adam Orbital-free quantum crystallography: view on forces in crystals Acta Crystallographica Section B 76(5) (2020)
Space group: F m -3 m
Cell volume: 175.95
Cell parameters: 5.6035; 5.6035; 5.6035; 90; 90; 90;  

COD ID: 2108653
CIF file Formula: - F120 Ga20 K60 -
Comments: King, Graham New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~ Acta Crystallographica Section B 76(5) (2020)
Space group: I 41/a :2
Cell volume: 12571.8
Cell parameters: 19.1124; 19.1124; 34.4165; 90; 90; 90;  

COD ID: 2108654
CIF file Formula: - F30 Ga5 K15 -
Comments: King, Graham New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~ Acta Crystallographica Section B 76(5) (2020)
Space group: I 4/m
Cell volume: 1606.86
Cell parameters: 13.6088; 13.6088; 8.6764; 90; 90; 90;  

COD ID: 2108655
CIF file Formula: - F6 Ga K3 -
Comments: King, Graham New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~ Acta Crystallographica Section B 76(5) (2020)
Space group: F m -3 m
Cell volume: 650.565
Cell parameters: 8.6649; 8.6649; 8.6649; 90; 90; 90;  

COD ID: 2108656
CIF file

HKL data

 Formula: - C29 H20 Br3 Mn O4 P2 S -
Comments: Van der Maelen, Juan F.; Ceroni, Mario; Ruiz, Javier The X-ray constrained wavefunction of the [Mn(CO)~4~{(C~6~H~5~)~2~P-S-C(Br~2~)-P(C~6~H~5~)~2~}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions Acta Crystallographica Section B 76(5) (2020)
Space group: C 1 2 1
Cell volume: 3529.3
Cell parameters: 15.366; 16.035; 14.327; 90; 91.21; 90;  

COD ID: 2108657
CIF file

HKL data

Original IUCr paper

 Formula: - C260 H264 N24 O40 -
Comments: Gilski, Miroslaw; Bernatowicz, Piotr; Sakowicz, Arkadiusz; Szymański, Marek P.; Zalewska, Aldona; Szumna, Agnieszka; Jaskólski, Mariusz C~60~ in a peptidic cage: a case of symmetry mismatch studied by crystallography and solid-state NMR Acta Crystallographica Section B 76(5) (2020)
Space group: I 4 2 2
Cell volume: 12212
Cell parameters: 21.91; 21.91; 25.44; 90; 90; 90;  

COD ID: 2108658
CIF file

HKL data

 Formula: - C15 H18 N2 O4 -
Comments: Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G. Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions Acta Crystallographica Section B 76(5) (2020)
Space group: C 1 2/c 1
Cell volume: 2871.57
Cell parameters: 12.741; 7.7542; 29.3961; 90; 98.6; 90;  

COD ID: 2108659
CIF file

HKL data

 Formula: - C15 H18 N2 O4 -
Comments: Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G. Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions Acta Crystallographica Section B 76(5) (2020)
Space group: P 1 21/c 1
Cell volume: 1413.6
Cell parameters: 7.3324; 29.277; 7.4171; 90; 117.402; 90;  

COD ID: 2108660
CIF file

HKL data

 Formula: - C15 H18 N2 O4 -
Comments: Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G. Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions Acta Crystallographica Section B 76(5) (2020)
Space group: P -1
Cell volume: 693.2
Cell parameters: 7.119; 7.2678; 15.0171; 78.012; 82.182; 66.007;  

COD ID: 2108661
CIF file

HKL data

 Formula: - C15 H18 N2 O4 -
Comments: Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G. Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions Acta Crystallographica Section B 76(5) (2020)
Space group: P 1 21/c 1
Cell volume: 1415.04
Cell parameters: 7.3901; 25.1748; 8.0438; 90; 108.992; 90;  

COD ID: 2108662
CIF file

HKL data

 Formula: - C15 H18 N2 O4 -
Comments: Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G. Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions Acta Crystallographica Section B 76(5) (2020)
Space group: P -1
Cell volume: 2850.8
Cell parameters: 13.1277; 13.977; 17.802; 80.629; 82.485; 62.419;  

COD ID: 2108663
CIF file

HKL data

 Formula: - Cl10 H20 Li4 O11 Ru2 -
Comments: Mudiyanselage, Ranuri S Dissanayaka; Marshall, Madalynn; Kong, Tai; Xie, Weiwei Li~4~Ru~2~OCl~10~·10H~2~O: crystal structure, magnetic properties and bonding interactions in ruthenium-oxo complexes Acta Crystallographica Section B 76(5) (2020)
Space group: P -1
Cell volume: 1105.28
Cell parameters: 8.0548; 10.7806; 13.7195; 78.551; 80.825; 72.1629;  

COD ID: 2108664
CIF file

HKL data

 Formula: - K3 Mo6 Na Ni4 O24 -
Comments: Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F. Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity Acta Crystallographica Section B 76(5) (2020)
Space group: R -3 c :H
Cell volume: 3488.9
Cell parameters: 14.279; 14.279; 19.7589; 90; 90; 120;  

COD ID: 2108665
CIF file

HKL data

 Formula: - K2.51 Mo6 Na1.49 Ni4 O24 -
Comments: Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F. Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity Acta Crystallographica Section B 76(5) (2020)
Space group: R -3 c :H
Cell volume: 3493.8
Cell parameters: 14.2719; 14.2719; 19.8063; 90; 90; 120;  

COD ID: 2108666
CIF file

HKL data

 Formula: - K3 Mg4 Mo6 Na O24 -
Comments: Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F. Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity Acta Crystallographica Section B 76(5) (2020)
Space group: R -3 c :H
Cell volume: 3597.96
Cell parameters: 14.4528; 14.4528; 19.8894; 90; 90; 120;  

COD ID: 2108667
CIF file

HKL data

 Formula: - K2.88 Mg4 Mo6 Na1.12 O24 -
Comments: Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F. Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity Acta Crystallographica Section B 76(5) (2020)
Space group: R -3 c :H
Cell volume: 3610.5
Cell parameters: 14.4673; 14.4673; 19.9186; 90; 90; 120;  

COD ID: 2108668
CIF file

HKL data

 Formula: - Co4 K3 Mo6 Na O24 -
Comments: Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F. Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity Acta Crystallographica Section B 76(5) (2020)
Space group: R -3 c :H
Cell volume: 3593.93
Cell parameters: 14.4638; 14.4638; 19.8369; 90; 90; 120;  

COD ID: 2108669
CIF file

HKL data

 Formula: - K3.11 Li0.89 Mg4 Mo6 O24 -
Comments: Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F. Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity Acta Crystallographica Section B 76(5) (2020)
Space group: R -3 c :H
Cell volume: 3521.22
Cell parameters: 14.3541; 14.3541; 19.7338; 90; 90; 120;  

COD ID: 2108670
CIF file

Original IUCr paper

 Formula: - C3 H8 N2 O6 P2 -
Comments: Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A. Crystal structures and phase transitions of imidazolium hypodiphosphates Acta Crystallographica Section B 76(5) (2020)
Space group: P n n a
Cell volume: 843.8
Cell parameters: 7.014; 8.361; 14.389; 90; 90; 90;  

COD ID: 2108671
CIF file

HKL data

Original IUCr paper

 Formula: - C3 H8 N2 O6 P2 -
Comments: Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A. Crystal structures and phase transitions of imidazolium hypodiphosphates Acta Crystallographica Section B 76(5) (2020)
Space group: P n n a
Cell volume: 838.2
Cell parameters: 6.962; 8.368; 14.388; 90; 90; 90;  

COD ID: 2108672
CIF file

HKL data

Original IUCr paper

 Formula: - C3 H8 N2 O6 P2 -
Comments: Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A. Crystal structures and phase transitions of imidazolium hypodiphosphates Acta Crystallographica Section B 76(5) (2020)
Space group: P 21/n 1 1
Cell volume: 1643.5
Cell parameters: 13.673; 8.396; 14.317; 90.57; 90; 90;  

COD ID: 2108673
CIF file

HKL data

Original IUCr paper

 Formula: - C6 H12 N4 O6 P2 -
Comments: Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A. Crystal structures and phase transitions of imidazolium hypodiphosphates Acta Crystallographica Section B 76(5) (2020)
Space group: P 43 21 2
Cell volume: 1243
Cell parameters: 8.966; 8.966; 15.462; 90; 90; 90;  

COD ID: 2108674
CIF file

HKL data

 Formula: - C23 H26 F N3 O6 -
Comments: Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J. Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties Acta Crystallographica Section B 76(5) (2020)
Space group: P 1 21 1
Cell volume: 1135.26
Cell parameters: 6.49617; 7.41888; 23.587; 90; 92.9418; 90;  

COD ID: 2108675
CIF file

HKL data

 Formula: - C23 H28 F N3 O8 -
Comments: Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J. Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties Acta Crystallographica Section B 76(5) (2020)
Space group: P 21 21 21
Cell volume: 2335.5
Cell parameters: 6.428; 6.987; 52.001; 90; 90; 90;  

COD ID: 2108676
CIF file Formula: - C23 H26 F N3 O8 -
Comments: Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J. Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties Acta Crystallographica Section B 76(5) (2020)
Space group: P 21 21 21
Cell volume: 2242.41
Cell parameters: 4.7535; 15.801; 29.855; 90; 90; 90;  

COD ID: 2108677
CIF file

HKL data

 Formula: - C46 H54.5 F2 N6 O17.25 -
Comments: Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J. Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties Acta Crystallographica Section B 76(5) (2020)
Space group: P 21 21 2
Cell volume: 4733.14
Cell parameters: 30.3989; 16.1024; 9.66944; 90; 90; 90;  

COD ID: 2108678
CIF file

HKL data

 Formula: - C23 H28 F N3 O10 -
Comments: Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J. Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties Acta Crystallographica Section B 76(5) (2020)
Space group: P 1 21 1
Cell volume: 4898.74
Cell parameters: 16.78184; 15.47624; 19.5982; 90; 105.758; 90;  

COD ID: 2108679
CIF file Formula: - Cu Ge9 O24 Sr5 -
Comments: Klein, Holger; Kodjikian, Stéphanie; Philippe, Rémy; Ding, Lei; Colin, Claire V.; Darie, Céline; Bordet, Pierre Three different Ge environments in a new Sr~5~CuGe~9~O~24~ phase synthesized at high pressure and high temperature Acta Crystallographica Section B 76(5) (2020) 727-732
Space group: P 1 2/c 1
Cell volume: 984.43
Cell parameters: 11.8817; 8.19277; 10.3237; 90; 101.597; 90;  

COD ID: 2108680
CIF file

HKL data

Original IUCr paper

 Formula: - C12 H13 N O8 -
Comments: Evtushenko, Diana N.; Arkhipov, Sergey G.; Fateev, Alexander V.; Izaak, Tatyana I.; Egorova, Lidia A.; Skorik, Nina A.; Vodyankina, Olga V.; Boldyreva, Elena V. A cocrystal of <small>L</small>-ascorbic acid with picolinic acid: the role of O—H···O, N—H···O and C—H···O hydrogen bonds and <small>L</small>-ascorbic acid conformation in structure stabilization Acta Crystallographica Section B 76(6) (2020)
Space group: P 21 21 2
Cell volume: 1272.28
Cell parameters: 29.1612; 9.207; 4.7387; 90; 90; 90;  

COD ID: 2108681
CIF file

HKL data

 Formula: - C12 H13 N O8 -
Comments: Evtushenko, Diana N.; Arkhipov, Sergey G.; Fateev, Alexander V.; Izaak, Tatyana I.; Egorova, Lidia A.; Skorik, Nina A.; Vodyankina, Olga V.; Boldyreva, Elena V. A cocrystal of <small>L</small>-ascorbic acid with picolinic acid: the role of O—H···O, N—H···O and C—H···O hydrogen bonds and <small>L</small>-ascorbic acid conformation in structure stabilization Acta Crystallographica Section B 76(6) (2020)
Space group: P 21 21 2
Cell volume: 1250.9
Cell parameters: 29.0583; 9.15479; 4.70223; 90; 90; 90;  

COD ID: 2108682
CIF file

HKL data

 Formula: - C16 H12 O12 Zn2 -
Comments: Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties Acta Crystallographica Section B 76(6) (2020)
Space group: C 1 2/c 1
Cell volume: 3395.6
Cell parameters: 16.1681; 16.261; 13.7893; 90; 110.508; 90;  

COD ID: 2108683
CIF file

HKL data

 Formula: - C28 H20 N4 O11 Zn2 -
Comments: Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties Acta Crystallographica Section B 76(6) (2020)
Space group: P -1
Cell volume: 1461.6
Cell parameters: 10.07; 12.144; 14.172; 104.63; 105.637; 109.156;  

COD ID: 2108684
CIF file

HKL data

 Formula: - C26 H20 N2 O12 Zn2 -
Comments: Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties Acta Crystallographica Section B 76(6) (2020)
Space group: P -1
Cell volume: 1237.6
Cell parameters: 7.8759; 8.0318; 20.59; 86.441; 88.986; 72.182;  

COD ID: 2108685
CIF file

HKL data

 Formula: - C28 H14 Cd2 N2 O9 -
Comments: Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties Acta Crystallographica Section B 76(6) (2020)
Space group: P -1
Cell volume: 1255.34
Cell parameters: 11.2042; 11.2728; 11.7208; 109.537; 97.561; 110.368;  

COD ID: 2108686
CIF file

HKL data

 Formula: - C26 H18 N2 Ni2 O11 -
Comments: Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties Acta Crystallographica Section B 76(6) (2020)
Space group: P -1
Cell volume: 1261.3
Cell parameters: 9.2229; 12.2226; 13.073; 112.261; 106.134; 97.765;  

COD ID: 2108687
CIF file

HKL data

 Formula: - C128 H85 Co4 N12 O18 -
Comments: Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties Acta Crystallographica Section B 76(6) (2020)
Space group: P 1 21/c 1
Cell volume: 12187
Cell parameters: 31.055; 23.792; 16.54; 90; 94.255; 90;  

COD ID: 2108688
CIF file

HKL data

 Formula: - C48 H32 Co2 N4 O10 -
Comments: Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties Acta Crystallographica Section B 76(6) (2020)
Space group: P -1
Cell volume: 2300
Cell parameters: 12.068; 14.523; 14.662; 68.654; 79.061; 75.13;  

COD ID: 2108689
CIF file Formula: - C26 H33 N O2 -
Comments: Korlyukov, Alexander A.; Vologzhanina, Anna V.; Trzybinski, Damian; Malinska, Maura; Wozniak, Krzysztof Charge density analysis of abiraterone acetate Acta Crystallographica Section B 76(6) (2020)
Space group: P 21 21 21
Cell volume: 2141.43
Cell parameters: 7.4313; 9.6383; 29.8978; 90; 90; 90;  

COD ID: 2108690
CIF file

HKL data

 Formula: - C26 H33 N O2 -
Comments: Korlyukov, Alexander A.; Vologzhanina, Anna V.; Trzybinski, Damian; Malinska, Maura; Wozniak, Krzysztof Charge density analysis of abiraterone acetate Acta Crystallographica Section B 76(6) (2020)
Space group: P 21 21 21
Cell volume: 2141.43
Cell parameters: 7.4313; 9.6383; 29.8978; 90; 90; 90;  

COD ID: 2108691
CIF file

HKL data

 Formula: - B Bi4 I O7 -
Comments: Volkov, Sergey; Bubnova, Rimma; Krzhizhanovskaya, Maria; Galafutnik, Lydia The first bismuth borate oxyiodide, Bi~4~BO~7~I: commensurate or incommensurate? Acta Crystallographica Section B 76(6) (2020)
Space group: I m m m
Cell volume: 211.39
Cell parameters: 3.959; 13.453; 3.969; 90; 90; 90;  

COD ID: 2108692
CIF file Formula: - Ca0.1 Fe La0.9 O3 -
Comments: Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles Acta Crystallographica Section B 76(6) (2020)
Space group: P n m a
Cell volume: 241.658
Cell parameters: 5.558528; 7.837216; 5.547272; 90; 90; 90;  

COD ID: 2108693
CIF file Formula: - Ca0.4 Fe La0.6 O3 -
Comments: Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles Acta Crystallographica Section B 76(6) (2020)
Space group: P n m a
Cell volume: 236.782
Cell parameters: 5.506428; 7.77618; 5.529845; 90; 90; 90;  

COD ID: 2108694
CIF file Formula: - Ca0.1 Fe Nd0.9 O3 -
Comments: Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles Acta Crystallographica Section B 76(6) (2020)
Space group: P n m a
Cell volume: 235.442
Cell parameters: 5.568011; 7.756535; 5.451495; 90; 90; 90;  

COD ID: 2108695
CIF file Formula: - Ca0.4 Fe Nd0.6 O3 -
Comments: Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles Acta Crystallographica Section B 76(6) (2020)
Space group: P n m a
Cell volume: 232.939
Cell parameters: 5.533425; 7.725984; 5.448728; 90; 90; 90;  

COD ID: 2108696
CIF file Formula: - Ca0.12 Fe La0.88 O3 -
Comments: Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles Acta Crystallographica Section B 76(6) (2020)
Space group: P 1
Cell volume: 484.316
Cell parameters: 7.860187; 7.839117; 7.860187; 90; 89.7476; 90;  

COD ID: 2108697
CIF file Formula: - Ca0.5 Fe La0.5 O3 -
Comments: Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles Acta Crystallographica Section B 76(6) (2020)
Space group: P -1
Cell volume: 242.158
Cell parameters: 5.570218; 7.839117; 5.545738; 90; 90; 90;  

COD ID: 2108698
CIF file Formula: - Ca0.12 Fe Nd0.88 O3 -
Comments: Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles Acta Crystallographica Section B 76(6) (2020)
Space group: P 1
Cell volume: 471.023
Cell parameters: 7.793071; 7.757502; 7.793071; 90; 88.7865; 90;  

COD ID: 2108699
CIF file Formula: - Ca0.5 Fe Nd0.5 O3 -
Comments: Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles Acta Crystallographica Section B 76(6) (2020)
Space group: P -1
Cell volume: 235.511
Cell parameters: 5.56858; 7.757502; 5.451869; 90; 90; 90;  

COD ID: 2108700
CIF file

HKL data

 Formula: - La Te1.933 -
Comments: Poddig, Hagen; Doert, Thomas Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd) Acta Crystallographica Section B 76(6) (2020)
Space group: P 4/n m m :1
Cell volume: 187.09
Cell parameters: 4.5226; 4.5226; 9.147; 90; 90; 90;  

COD ID: 2108701
CIF file

HKL data

 Formula: - Pr Te1.942 -
Comments: Poddig, Hagen; Doert, Thomas Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd) Acta Crystallographica Section B 76(6) (2020)
Space group: P 4/n m m :1
Cell volume: 179.44
Cell parameters: 4.4535; 4.4535; 9.047; 90; 90; 90;  

COD ID: 2108702
CIF file

HKL data

 Formula: - Nd Te1.923 -
Comments: Poddig, Hagen; Doert, Thomas Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd) Acta Crystallographica Section B 76(6) (2020)
Space group: P 4/n m m :1
Cell volume: 176.99
Cell parameters: 4.4274; 4.4274; 9.029; 90; 90; 90;  

COD ID: 2108703
CIF file

HKL data

 Formula: - C5 H3 N7 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: P 1 21/c 1
Cell volume: 1346
Cell parameters: 8.1016; 18.473; 9.04; 90; 95.91; 90;  

COD ID: 2108704
CIF file

HKL data

 Formula: - C5 H3 N7 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: P 1 21/c 1
Cell volume: 1347.4
Cell parameters: 8.089; 18.4614; 9.074; 90; 96.08; 90;  

COD ID: 2108705
CIF file

HKL data

 Formula: - C5 H3 N7 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: P 1 21/c 1
Cell volume: 1339
Cell parameters: 8.053; 18.47; 9.044; 90; 95.4; 90;  

COD ID: 2108706
CIF file

HKL data

 Formula: - C5 H3 N7 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: P 1 21/c 1
Cell volume: 1305.5
Cell parameters: 7.982; 18.318; 8.964; 90; 95.08; 90;  

COD ID: 2108707
CIF file

HKL data

 Formula: - C5 H3 N7 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: P 1 21/c 1
Cell volume: 1293.4
Cell parameters: 7.965; 18.251; 8.929; 90; 94.85; 90;  

COD ID: 2108708
CIF file

HKL data

 Formula: - C5 H3 N7 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: P 1 21/c 1
Cell volume: 1280
Cell parameters: 7.918; 18.223; 8.897; 90; 94.6; 90;  

COD ID: 2108709
CIF file

HKL data

 Formula: - C5 H3 N7 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: P 1 21/c 1
Cell volume: 1268.5
Cell parameters: 7.897; 18.1579; 8.874; 90; 94.54; 90;  

COD ID: 2108710
CIF file

HKL data

 Formula: - C5 H3 N7 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: P 1 21/c 1
Cell volume: 1254
Cell parameters: 7.8356; 18.074; 8.88; 90; 94.24; 90;  

COD ID: 2108711
CIF file

HKL data

 Formula: - C5 H3 N7 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: P 1 21/c 1
Cell volume: 1248
Cell parameters: 7.84; 18.094; 8.82; 90; 94.13; 90;  

COD ID: 2108712
CIF file

HKL data

 Formula: - C5 H3 N7 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: P 1 21/c 1
Cell volume: 1223
Cell parameters: 7.7755; 18.017; 8.75; 90; 93.53; 90;  

COD ID: 2108713
CIF file

HKL data

 Formula: - C6 H5 N7 O0.3 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: I 41/a :2
Cell volume: 3294.28
Cell parameters: 28.1674; 28.1674; 4.15209; 90; 90; 90;  

COD ID: 2108714
CIF file Formula: - C6 H5 N7 O0.4 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: I 41/a :2
Cell volume: 3271.13
Cell parameters: 28.1659; 28.1659; 4.12335; 90; 90; 90;  

COD ID: 2108715
CIF file

HKL data

 Formula: - C6 H5 N7 O0.4 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: I 41/a :2
Cell volume: 3239.72
Cell parameters: 28.1314; 28.1314; 4.09378; 90; 90; 90;  

COD ID: 2108716
CIF file

HKL data

 Formula: - C6 H5 N7 O0.4 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: I 41/a :2
Cell volume: 3214.92
Cell parameters: 28.1081; 28.1081; 4.06918; 90; 90; 90;  

COD ID: 2108717
CIF file

HKL data

 Formula: - C6 H5 N7 O0.4 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: I 41/a :2
Cell volume: 3191.28
Cell parameters: 28.0757; 28.0757; 4.04859; 90; 90; 90;  

COD ID: 2108718
CIF file Formula: - C6 H5 N7 O0.5 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: I 41/a :2
Cell volume: 3287.8
Cell parameters: 28.275; 28.275; 4.1124; 90; 90; 90;  

COD ID: 2108719
CIF file Formula: - C6 H5 N7 O0.6 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: I 41/a :2
Cell volume: 3232.1
Cell parameters: 28.18; 28.18; 4.0701; 90; 90; 90;  

COD ID: 2108720
CIF file Formula: - C6 H5 N7 O0.5 -
Comments: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds Acta Crystallographica Section B 76(6) (2020)
Space group: I 41/a :2
Cell volume: 3129
Cell parameters: 27.972; 27.972; 3.9991; 90; 90; 90;  

COD ID: 2108721
CIF file

HKL data

Original IUCr paper

 Formula: - C25 H34 O2 S -
Comments: Deptuch, Aleksandra; Jaworska-Gołab, Teresa; Kusz, Joachim; Ksiażek, Maria; Nagao, Keigo; Matsumoto, Takashi; Yamano, Akihito; Ossowska-Chruściel, Mirosława D.; Chruściel, Janusz; Marzec, Monika Single crystal X-ray structure determination and temperature-dependent structural studies of the smectogenic compound 7OS5 Acta Crystallographica Section B 76(6) (2020)
Space group: P c a 21
Cell volume: 4499
Cell parameters: 54.285; 5.5843; 14.8411; 90; 90; 90;  

COD ID: 2108722
CIF file

HKL data

 Formula: - B12 Yb -
Comments: Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition Acta Crystallographica Section B 76(6) (2020)
Space group: F m -3 m
Cell volume: 415.128
Cell parameters: 7.4598; 7.4598; 7.4598; 90; 90; 90;  

COD ID: 2108723
CIF file

HKL data

 Formula: - B12 Yb -
Comments: Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition Acta Crystallographica Section B 76(6) (2020)
Space group: F m -3 m
Cell volume: 415.161
Cell parameters: 7.46; 7.46; 7.46; 90; 90; 90;  

COD ID: 2108724
CIF file

HKL data

 Formula: - B12 Yb -
Comments: Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition Acta Crystallographica Section B 76(6) (2020)
Space group: F m -3 m
Cell volume: 415.194
Cell parameters: 7.4602; 7.4602; 7.4602; 90; 90; 90;  

COD ID: 2108725
CIF file

HKL data

 Formula: - B12 Yb -
Comments: Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition Acta Crystallographica Section B 76(6) (2020)
Space group: F m -3 m
Cell volume: 415.211
Cell parameters: 7.4603; 7.4603; 7.4603; 90; 90; 90;  

COD ID: 2108726
CIF file

HKL data

 Formula: - B12 Yb -
Comments: Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition Acta Crystallographica Section B 76(6) (2020)
Space group: F m -3 m
Cell volume: 414.89
Cell parameters: 7.4584; 7.4584; 7.4584; 90; 90; 90;  

COD ID: 2108727
CIF file

HKL data

 Formula: - B12 Yb -
Comments: Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition Acta Crystallographica Section B 76(6) (2020)
Space group: F m -3 m
Cell volume: 414.911
Cell parameters: 7.4585; 7.4585; 7.4585; 90; 90; 90;  

COD ID: 2108728
CIF file

HKL data

 Formula: - B12 Yb -
Comments: Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition Acta Crystallographica Section B 76(6) (2020)
Space group: F m -3 m
Cell volume: 415.144
Cell parameters: 7.4599; 7.4599; 7.4599; 90; 90; 90;  

COD ID: 2108729
CIF file

HKL data

 Formula: - B12 Yb -
Comments: Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition Acta Crystallographica Section B 76(6) (2020)
Space group: F m -3 m
Cell volume: 415.295
Cell parameters: 7.4608; 7.4608; 7.4608; 90; 90; 90;  

COD ID: 2108730
CIF file

HKL data

 Formula: - B12 Yb -
Comments: Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition Acta Crystallographica Section B 76(6) (2020)
Space group: F m -3 m
Cell volume: 415.645
Cell parameters: 7.4629; 7.4629; 7.4629; 90; 90; 90;  

COD ID: 2108731
CIF file

HKL data

 Formula: - C10 H11 N O3 -
Comments: Guillén, Marilia; Mora, Asiloé J.; Belandria, Lusbely M.; Seijas, Luis E.; Ramírez, Jeans W.; Burgos, José L.; Rincón, Luis; Delgado, Gerzon E. Two conformational polymorphs of 4-methylhippuric acid Acta Crystallographica Section B 76(6) (2020)
Space group: P 21 21 21
Cell volume: 954.3
Cell parameters: 5.1732; 8.286; 22.264; 90; 90; 90;  

COD ID: 2108732
CIF file

HKL data

 Formula: - C10 H11 N O3 -
Comments: Guillén, Marilia; Mora, Asiloé J.; Belandria, Lusbely M.; Seijas, Luis E.; Ramírez, Jeans W.; Burgos, José L.; Rincón, Luis; Delgado, Gerzon E. Two conformational polymorphs of 4-methylhippuric acid Acta Crystallographica Section B 76(6) (2020)
Space group: P 1 21/c 1
Cell volume: 1974
Cell parameters: 9.59; 8.67; 23.811; 90; 94.364; 90;  

COD ID: 2108733
CIF file

HKL data

 Formula: - C23 H26 N4 O S -
Comments: Andrusenko, Iryna; Potticary, Jason; Hall, Simon R.; Gemmi, Mauro A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction Acta Crystallographica Section B 76(6) (2020)
Space group: P -1
Cell volume: 1118.59
Cell parameters: 9.4054; 10.4228; 11.9607; 96.683; 95.288; 104.474;  

COD ID: 2108734
CIF file Formula: - C23 H26 N4 O S -
Comments: Andrusenko, Iryna; Potticary, Jason; Hall, Simon R.; Gemmi, Mauro A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction Acta Crystallographica Section B 76(6) (2020)
Space group: P -1
Cell volume: 1118.74
Cell parameters: 9.4051; 10.4236; 11.9619; 96.686; 95.2878; 104.474;  

COD ID: 2109072
CIF file

HKL data

 Formula: - Hf O3 Pb -
Comments: Bosak, Alexei; Svitlyk, Volodymyr; Arakcheeva, Alla; Burkovsky, Roman; Diadkin, Vadim; Roleder, Krystian; Chernyshov, Dmitry Incommensurate crystal structure of PbHfO~3~ Acta Crystallographica Section B 76(1) (2020) 7-12
Space group: I m m a
Cell volume: 282.8
Cell parameters: 5.8522; 8.236; 5.867; 90; 90; 90;  


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