Crystallography Open Database

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2108890 CIF
HKL
C30 H31 Br2 Cl3 Cu2 N6 O12C 1 c 114.333; 17.1049; 16.3502
90; 101.859; 90
3922.93Li, Peng; Zhang, Ting; Li, Li-Li; Dong, Wen-Kui
Self-assembling of three rare structurally various homomultinuclear Cu^II^ complexes derived from a bis(salamo)-based multioxime ligand
Acta Crystallographica Section B, 2021, 77
2108891 CIFC6 H12 N3 O3A m a 212.1054; 13.5537; 5.20741
90; 90; 90
854.4Gallo, Gianpiero; Terban, Maxwell W.; Moudrakovski, Igor; Huber, Tatjana; Etter, Martin; Ernst, Martin; Hinrichsen, Bernd; Dinnebier, Robert E.
A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function
Acta Crystallographica Section B, 2021, 77, 986-995
2108892 CIFC7 H8 Cl N3 O4 S2P 1 21 17.3288; 8.5032; 9.9467
90; 111.29; 90
577.558Wojnarska, Joanna; Gryl, Marlena; Seidler, Tomasz; Stadnicka, Katarzyna Marta
Investigation of polar crystalline materials containing hydrochlorothiazide: electron density distribution and optical properties
Acta Crystallographica Section B, 2021, 77, 965-973
2108893 CIF
HKL
C12 H11 N O5P c a 2113.6648; 11.9321; 12.9678
90; 90; 90
2114.4Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood
Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis
Acta Crystallographica Section B, 2021, 77, 1035-1047
2108894 CIFC12 H11 N O5P c a 2113.6648; 11.9321; 12.9678
90; 90; 90
2114.4Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood
Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis
Acta Crystallographica Section B, 2021, 77, 1035-1047
2108895 CIFC12 H11 N O5P c a 2113.6648; 11.9321; 12.9678
90; 90; 90
2114.4Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood
Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis
Acta Crystallographica Section B, 2021, 77, 1035-1047
2108896 CIF
HKL
C12 H11 N O5P c a 2113.6648; 11.9321; 12.9678
90; 90; 90
2114.4Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood
Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis
Acta Crystallographica Section B, 2021, 77, 1035-1047
2108897 CIF
HKL
C21 H29 N O2P 21 21 215.913; 15.305; 22.257
90; 90; 90
2014.2Kleemiss, Florian; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon
Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments
Acta Crystallographica Section B, 2021, 77, 892-905
2108898 CIF
HKL
C20 H29 N O2 SiP 21 21 216.816; 12.721; 23.613
90; 90; 90
2047.4Kleemiss, Florian; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon
Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments
Acta Crystallographica Section B, 2021, 77, 892-905
2108899 CIF
HKL
C19 H32 N4 O4P 21 21 219.3033; 14.8134; 29.664
90; 90; 90
4088.1Kleemiss, Florian; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon
Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments
Acta Crystallographica Section B, 2021, 77, 892-905
2108900 CIF
HKL
Paper
C4 H15 O15 RhC 1 2/c 116.2131; 13.0362; 6.3015
90; 99.572; 90
1313.32Garkul, Ilia; Zadesenets, Andrey; Filatov, Evgeny; Baidina, Iraida; Tkachev, Sergey; Samsonenko, Denis; Korenev, Sergey
Oxonium <i>trans</i>-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid
Acta Crystallographica Section B, 2021, 77, 1048-1054
2108901 CIF
HKL
C4 H11 Na2 O14 RhP -15.55; 6.44; 8.59
94.2; 99.4; 98.1
298.42Garkul, Ilia; Zadesenets, Andrey; Filatov, Evgeny; Baidina, Iraida; Tkachev, Sergey; Samsonenko, Denis; Korenev, Sergey
Oxonium <i>trans</i>-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid
Acta Crystallographica Section B, 2021, 77, 1048-1054
2108902 CIF
HKL
C4 H8 Na O12 RhP -15.2554; 6.4584; 8.2102
97.796; 92.099; 112.113
254.612Garkul, Ilia; Zadesenets, Andrey; Filatov, Evgeny; Baidina, Iraida; Tkachev, Sergey; Samsonenko, Denis; Korenev, Sergey
Oxonium <i>trans</i>-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid
Acta Crystallographica Section B, 2021, 77, 1048-1054
2108903 CIF
HKL
C4 H8 Na O12 RhP -16.2055; 7.8091; 10.7762
95.557; 98.352; 98.065
507.88Garkul, Ilia; Zadesenets, Andrey; Filatov, Evgeny; Baidina, Iraida; Tkachev, Sergey; Samsonenko, Denis; Korenev, Sergey
Oxonium <i>trans</i>-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid
Acta Crystallographica Section B, 2021, 77, 1048-1054
2108904 CIF
HKL
Paper
C54 H52 Cl4 Ni O2 P2 S6P 1 21/n 113.8788; 11.5765; 16.4387
90; 90.651; 90
2641Adamko Koziskova, Julia; Chen, Yu-Sheng; Grass, Su-Yin; Chuang, Yu-Chun; Hsu, I-Jui; Wang, Yu; Lutz, Martin; Volkov, Anatoliy; Herich, Peter; Vénosová, Barbora; Jelemenská, Ingrid; Bučinský, Lukáš; Breza, Martin; Kožíšek, Jozef
Electronic structure of (MePh~3~P)~2~[Ni^II^(bdtCl~2~)~2~]·2(CH~3~)~2~SO and (MePh~3~P)[Ni^III^(bdtCl~2~)~2~] (bdtCl~2~ = 3,6-dichlorobenzene-1,2-dithiolate)
Acta Crystallographica Section B, 2021, 77, 919-929
2108905 CIF
HKL
Paper
C31 H22 Cl4 Ni P S4P 1 21/c 113.3664; 14.4849; 15.9712
90; 93.054; 90
3087.81Adamko Koziskova, Julia; Chen, Yu-Sheng; Grass, Su-Yin; Chuang, Yu-Chun; Hsu, I-Jui; Wang, Yu; Lutz, Martin; Volkov, Anatoliy; Herich, Peter; Vénosová, Barbora; Jelemenská, Ingrid; Bučinský, Lukáš; Breza, Martin; Kožíšek, Jozef
Electronic structure of (MePh~3~P)~2~[Ni^II^(bdtCl~2~)~2~]·2(CH~3~)~2~SO and (MePh~3~P)[Ni^III^(bdtCl~2~)~2~] (bdtCl~2~ = 3,6-dichlorobenzene-1,2-dithiolate)
Acta Crystallographica Section B, 2021, 77, 919-929
2108906 CIF
HKL
Paper
C31 H22 Cl4 Ni P S4P 1 21/c 113.3785; 14.4463; 15.9474
90; 93.364; 90
3076.84Adamko Koziskova, Julia; Chen, Yu-Sheng; Grass, Su-Yin; Chuang, Yu-Chun; Hsu, I-Jui; Wang, Yu; Lutz, Martin; Volkov, Anatoliy; Herich, Peter; Vénosová, Barbora; Jelemenská, Ingrid; Bučinský, Lukáš; Breza, Martin; Kožíšek, Jozef
Electronic structure of (MePh~3~P)~2~[Ni^II^(bdtCl~2~)~2~]·2(CH~3~)~2~SO and (MePh~3~P)[Ni^III^(bdtCl~2~)~2~] (bdtCl~2~ = 3,6-dichlorobenzene-1,2-dithiolate)
Acta Crystallographica Section B, 2021, 77, 919-929
2108907 CIF
Paper
C12 H19 N3 O8 SP 1 21/c 111.2921; 17.8132; 8.3448
90; 110.575; 90
1571.47Shteingolts, Sergey A.; Voronina, Julia K.; Saifina, Liliya F.; Shulaeva, Marina M.; Semenov, Vyacheslav E.; Fayzullin, Robert R.
On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuric acid derivative
Acta Crystallographica Section B, 2021, 77, 871-891
2108908 CIF
HKL
Paper
C4 H7 N5 O3P 1 21/c 15.1374; 10.305; 13.935
90; 99.71; 90
727.2Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108909 CIF
HKL
C4 H7 N5 O3P 1 21/c 15.1439; 10.2415; 14.008
90; 100.11; 90
726.5Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108910 CIF
HKL
C4 H7 N5 O3P 1 21/c 15.1216; 10.2236; 13.952
90; 99.7; 90
720.1Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108911 CIF
HKL
C4 H7 N5 O3P 1 21/c 15.0993; 10.252; 13.845
90; 99.11; 90
714.7Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108912 CIF
HKL
C4 H7 N5 O3P 1 21/c 15.1064; 10.1978; 13.867
90; 99.36; 90
712.5Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108913 CIF
HKL
C4 H7 N5 O3P 1 21/c 15.0897; 10.213; 13.789
90; 98.86; 90
708.2Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108914 CIFC4 H7 N5 O3P 1 21/c 15.0963; 10.1784; 13.823
90; 99.25; 90
707.7Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108915 CIF
HKL
C4 H7 N5 O3P 1 21/c 15.0956; 10.1775; 13.792
90; 99.13; 90
706.2Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108916 CIF
HKL
C4 H7 N5 O3P 1 21/c 15.0851; 10.1654; 13.751
90; 98.93; 90
702.2Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108917 CIF
HKL
C4 H7 N5 O3P 1 21/c 15.099; 10.193; 13.666
90; 98.65; 90
702.2Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108918 CIF
HKL
C4 H7 N5 O3P 1 21/c 15.0608; 10.1526; 13.677
90; 98.54; 90
694.9Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108919 CIF
HKL
C4 H7 N5 O3P 1 21/c 15.036; 10.162; 13.54
90; 97.94; 90
686.3Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108920 CIFC4 H7 N5 O3P 1 21/c 15.024; 10.158; 13.43
90; 97.88; 90
679Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108921 CIFC4 H7 N5 O3P 1 21/c 15.028; 10.152; 13.36
90; 97.9; 90
675Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108922 CIF
HKL
C4 H7 N5 O3P 1 21/c 14.984; 10.093; 13.53
90; 99.3; 90
672Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108923 CIF
HKL
C4 H7 N5 O3P -15.0927; 10.2465; 13.6617
88.714; 98.962; 92.48
703.45Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108924 CIF
HKL
C4 H7 N5 O3P 1 21/c 15.1532; 10.2613; 14.0623
90; 100.401; 90
731.38Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
Acta Crystallographica Section B, 2021, 77, 996-1002
2108925 CIF
HKL
Paper
Cu8 K5.13 Na10.87 O64 S16P 1 21/c 112.5085; 9.3166; 12.7894
90; 107.775; 90
1419.29Siidra, Oleg I.; Charkin, Dmitry O.; Kovrugin, Vadim M.; Borisov, Artem S.
K(Na,K)Na~2~[Cu~2~(SO~4~)~4~]: a new highly porous anhydrous sulfate and evaluation of possible ion migration pathways
Acta Crystallographica Section B, 2021, 77, 1003-1011
2108926 CIF
HKL
Paper
C19 H18 N2 O5 SP 1 21/c 19.5015; 11.992; 31.506
90; 95.785; 90
3571.6Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Ukrainets, Igor V.
1-Allyl-4-hydroxy-2,2-dioxo-<i>N</i>-(4-methoxyphenyl)-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide: polymorphic transition due to grinding with the loss of the biological activity
Acta Crystallographica Section B, 2022, 78
2108927 CIF
HKL
C19 H18 N2 O5 SP -17.2868; 10.6462; 11.5637
87.896; 76.578; 87.155
871.2Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Ukrainets, Igor V.
1-Allyl-4-hydroxy-2,2-dioxo-<i>N</i>-(4-methoxyphenyl)-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide: polymorphic transition due to grinding with the loss of the biological activity
Acta Crystallographica Section B, 2022, 78
2108928 CIF
HKL
Paper
C10 H9 N17 O18P 1 21/c 111.7438; 15.8026; 12.5832
90; 100.074; 90
2299.22Lian, Pengbao; Zhang, Luyao; Su, Hongping; Chen, Jun; Chen, Lizhen; Wang, Jianlong
A novel energetic cocrystal composed of CL-20 and 1-methyl-2,4,5-trinitroimidazole with high energy and low sensitivity
Acta Crystallographica Section B, 2022, 78
2108929 CIF
HKL
Cs N O3P m -3 m4.5226; 4.5226; 4.5226
90; 90; 90
92.5Fábry, Jan; Kučeráková, Monika; Dušek, Michal; Buixaderas, Elena; Hlinka, Jiří
Structure of the high-temperature phase of caesium nitrate – the importance of high-resolution data
Acta Crystallographica Section B, 2022, 78
2108930 CIF
HKL
Paper
C18 H16 N O3 PP 1 21/n 19.8195; 9.8992; 16.2764
90; 94.985; 90
1576.17Hasija, Avantika; Som, Shubham; Chopra, Deepak
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
Acta Crystallographica Section B, 2022, 78
2108931 CIF
HKL
C18 H15 Br N O3 PP -18.4356; 9.2086; 11.2129
79.719; 86.293; 73.677
822.39Hasija, Avantika; Som, Shubham; Chopra, Deepak
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
Acta Crystallographica Section B, 2022, 78
2108932 CIF
HKL
C18 H15 Cl N O3 PP -18.4547; 9.2155; 11.0953
79.742; 86.939; 72.784
812.55Hasija, Avantika; Som, Shubham; Chopra, Deepak
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
Acta Crystallographica Section B, 2022, 78
2108933 CIF
HKL
C18 H15 I N O3 PP -18.4777; 9.2823; 11.4187
79.545; 85.778; 75.12
853.67Hasija, Avantika; Som, Shubham; Chopra, Deepak
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
Acta Crystallographica Section B, 2022, 78
2108934 CIF
HKL
C18 H15 Br N O3 PP -110.0639; 10.2306; 10.5227
107.907; 95.159; 118.01
874.05Hasija, Avantika; Som, Shubham; Chopra, Deepak
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
Acta Crystallographica Section B, 2022, 78
2108935 CIF
HKL
C18 H15 Cl N O3 PP 1 21/n 19.6702; 18.1551; 10.1914
90; 110.184; 90
1679.4Hasija, Avantika; Som, Shubham; Chopra, Deepak
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
Acta Crystallographica Section B, 2022, 78
2108936 CIF
HKL
C18 H15 F N O3 PP c a 2135.0174; 7.3265; 12.927
90; 90; 90
3316.5Hasija, Avantika; Som, Shubham; Chopra, Deepak
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
Acta Crystallographica Section B, 2022, 78
2108937 CIF
HKL
C18 H15 I N O3 PP -110.06; 10.4577; 10.6104
109.098; 95.734; 116.967
898.35Hasija, Avantika; Som, Shubham; Chopra, Deepak
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
Acta Crystallographica Section B, 2022, 78
2108938 CIF
HKL
C18 H15 Br N O3 PC 1 2/c 124.8534; 7.2695; 19.7913
90; 103.346; 90
3479.16Hasija, Avantika; Som, Shubham; Chopra, Deepak
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
Acta Crystallographica Section B, 2022, 78
2108939 CIF
HKL
C18 H15 Cl N O3 PP 1 21/c 110.3815; 9.3201; 17.813
90; 90.725; 90
1723.39Hasija, Avantika; Som, Shubham; Chopra, Deepak
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
Acta Crystallographica Section B, 2022, 78

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