Crystallography Open Database

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2022025 CIFC H4 N2 OP -4 21 m5.578; 5.578; 4.686
90; 90; 90
145.8Jha, 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, 2020, 76
2108652 CIF
HKL
Cl NaF m -3 m5.6035; 5.6035; 5.6035
90; 90; 90
175.95Tsirelson, Vladimir; Stash, Adam
Orbital-free quantum crystallography: view on forces in crystals
Acta Crystallographica Section B, 2020, 76
2108702 CIF
HKL
Nd Te1.923P 4/n m m :14.4274; 4.4274; 9.029
90; 90; 90
176.99Poddig, 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, 2020, 76
2108701 CIF
HKL
Pr Te1.942P 4/n m m :14.4535; 4.4535; 9.047
90; 90; 90
179.44Poddig, 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, 2020, 76
2108700 CIF
HKL
La Te1.933P 4/n m m :14.5226; 4.5226; 9.147
90; 90; 90
187.09Poddig, 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, 2020, 76
2108691 CIF
HKL
B Bi4 I O7I m m m3.959; 13.453; 3.969
90; 90; 90
211.39Volkov, Sergey; Bubnova, Rimma; Krzhizhanovskaya, Maria; Galafutnik, Lydia
The first bismuth borate oxyiodide, Bi~4~BO~7~I: commensurate or incommensurate?
Acta Crystallographica Section B, 2020, 76
2108695 CIFCa0.4 Fe Nd0.6 O3P n m a5.533425; 7.725984; 5.448728
90; 90; 90
232.939Lindenthal, 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, 2020, 76
2108694 CIFCa0.1 Fe Nd0.9 O3P n m a5.568011; 7.756535; 5.451495
90; 90; 90
235.442Lindenthal, 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, 2020, 76
2108699 CIFCa0.5 Fe Nd0.5 O3P -15.56858; 7.757502; 5.451869
90; 90; 90
235.511Lindenthal, 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, 2020, 76
2108693 CIFCa0.4 Fe La0.6 O3P n m a5.506428; 7.77618; 5.529845
90; 90; 90
236.782Lindenthal, 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, 2020, 76
2108692 CIFCa0.1 Fe La0.9 O3P n m a5.558528; 7.837216; 5.547272
90; 90; 90
241.658Lindenthal, 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, 2020, 76
2108697 CIFCa0.5 Fe La0.5 O3P -15.570218; 7.839117; 5.545738
90; 90; 90
242.158Lindenthal, 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, 2020, 76
2022049 CIFC H3 O3P 1 21/c 16.0889; 3.487; 11.8299
90; 103.93; 90
243.786Jha, 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, 2020, 76
2022068 CIFC H3 O3P 1 21/c 16.091; 3.4928; 11.8372
90; 103.901; 90
244.46Jha, 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, 2020, 76
2022022 CIFC H3 O3P 1 21/c 16.095; 3.4881; 11.8462
90; 103.842; 90
244.54Jha, 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, 2020, 76
2022077 CIFC H3 O3P 1 21/c 16.0893; 3.4965; 11.8311
90; 103.883; 90
244.54Jha, 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, 2020, 76
2022055 CIFC H3 O3P 1 21/c 16.0903; 3.4959; 11.8348
90; 103.917; 90
244.579Jha, 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, 2020, 76
2022054 CIFC H3 O3P 1 21/c 16.0931; 3.4921; 11.8409
90; 103.842; 90
244.63Jha, 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, 2020, 76
2022007 CIFC H3 O3P 1 21/c 16.092; 3.4919; 11.8481
90; 103.898; 90
244.66Jha, 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, 2020, 76
2022041 CIFC H3 O3P 1 21/c 16.0937; 3.4929; 11.8533
90; 103.948; 90
244.85Jha, 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, 2020, 76
2022033 CIFC H3 O3P 1 21/c 16.0939; 3.4965; 11.8441
90; 103.951; 90
244.92Jha, 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, 2020, 76
2022019 CIFC H3 O3P 1 21/c 16.0954; 3.4948; 11.8499
90; 103.939; 90
244.996Jha, 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, 2020, 76
2022032 CIFC H3 O3P 1 21/c 16.0988; 3.4954; 11.8455
90; 103.927; 90
245.096Jha, 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, 2020, 76
2022060 CIFC H3 O3P 1 21/c 16.0988; 3.497; 11.8494
90; 103.922; 90
245.294Jha, 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, 2020, 76
2022072 CIFC4 H4 N2 O SP -14.2427; 5.9648; 10.5801
105.736; 94.912; 91.927
256.32Jha, 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, 2020, 76
2109072 CIF
HKL
Hf O3 PbI m m a5.8522; 8.236; 5.867
90; 90; 90
282.8Bosak, Alexei; Svitlyk, Volodymyr; Arakcheeva, Alla; Burkovsky, Roman; Diadkin, Vadim; Roleder, Krystian; Chernyshov, Dmitry
Incommensurate crystal structure of PbHfO~3~
Acta Crystallographica Section B, 2020, 76, 7-12
2022027 CIFC6 H18 Cl2 N2 O4P 15.4491; 7.3962; 8.1337
79.382; 73.191; 69.544
292.75Jha, 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, 2020, 76
2022073 CIFC1.25 H3 OI -46.0867; 6.0867; 8.4958
90; 90; 90
314.752Jha, 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, 2020, 76
2108648 CIF
Paper
B Fe2.654 Mg0.346 O5P b a m9.3914; 12.3034; 3.0697
90; 90; 90
354.69Biryukov, 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, 2020, 76, 543-553
2108649 CIF
Paper
B Fe2.654 Mg0.346 O5P b a m9.425; 12.3528; 3.0799
90; 90; 90
358.58Biryukov, 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, 2020, 76, 543-553
2022050 CIFC8 H8 N2 O2P -15.7913; 8.2458; 8.9223
116.823; 104.589; 91.602
362.99Jha, 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, 2020, 76
2108598 CIF
HKL
C21 H14 N2 O2P -13.82563; 6.50848; 15.2148
89.522; 91.9447; 101.226
371.37Schlesinger, 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, 2020, 76
2022070 CIFC5 H13 Cl N2 O2P 1 21 19.948; 7.9637; 4.9826
90; 83.13; 90
391.902Jha, 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, 2020, 76
2108726 CIF
HKL
B12 YbF m -3 m7.4584; 7.4584; 7.4584
90; 90; 90
414.89Bolotina, 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, 2020, 76
2108727 CIF
HKL
B12 YbF m -3 m7.4585; 7.4585; 7.4585
90; 90; 90
414.911Bolotina, 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, 2020, 76
2108722 CIF
HKL
B12 YbF m -3 m7.4598; 7.4598; 7.4598
90; 90; 90
415.128Bolotina, 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, 2020, 76
2108728 CIF
HKL
B12 YbF m -3 m7.4599; 7.4599; 7.4599
90; 90; 90
415.144Bolotina, 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, 2020, 76
2108723 CIF
HKL
B12 YbF m -3 m7.46; 7.46; 7.46
90; 90; 90
415.161Bolotina, 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, 2020, 76
2108724 CIF
HKL
B12 YbF m -3 m7.4602; 7.4602; 7.4602
90; 90; 90
415.194Bolotina, 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, 2020, 76
2108725 CIF
HKL
B12 YbF m -3 m7.4603; 7.4603; 7.4603
90; 90; 90
415.211Bolotina, 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, 2020, 76
2108729 CIF
HKL
B12 YbF m -3 m7.4608; 7.4608; 7.4608
90; 90; 90
415.295Bolotina, 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, 2020, 76
2108730 CIF
HKL
B12 YbF m -3 m7.4629; 7.4629; 7.4629
90; 90; 90
415.645Bolotina, 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, 2020, 76
2022018 CIFC3 H7 N O2P 21 21 215.789; 5.9387; 12.2516
90; 90; 90
421.2Jha, 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, 2020, 76
2022074 CIFC4 H3 N3 OP n a 2112.584; 9.699; 3.674
90; 90; 90
448.4Jha, 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, 2020, 76
2022008 CIFC2 H2 N4 O3P 1 21/c 19.3255; 5.4503; 9.04
90; 101.474; 90
450.29Jha, 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, 2020, 76
2022034 CIFC3 H7 N O2P 21 21 216.6558; 7.8903; 8.6069
90; 90; 90
452.002Jha, 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, 2020, 76
2022015 CIFC3 H7 N O3P 1 21/a 110.7764; 9.1947; 4.7788
90; 106.87; 90
453.13Jha, 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, 2020, 76
2108698 CIFCa0.12 Fe Nd0.88 O3P 17.793071; 7.757502; 7.793071
90; 88.7865; 90
471.023Lindenthal, 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, 2020, 76
2108696 CIFCa0.12 Fe La0.88 O3P 17.860187; 7.839117; 7.860187
90; 89.7476; 90
484.316Lindenthal, 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, 2020, 76
2022026 CIFC2 H5 N3 O SP 1 21/c 17.2359; 7.3713; 9.4768
90; 98.403; 90
500.05Jha, 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, 2020, 76
2022053 CIFC6 H8 O2C 1 2/m 112.402; 6.47; 6.321
90; 93.69; 90
506.2Jha, 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, 2020, 76
2022079 CIFC2 H4 N4 O4P 1 21/n 16.922; 6.501; 11.262
90; 90.485; 90
506.77Jha, 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, 2020, 76
2022016 CIFC9 H14 N2 O2 SP -17.2934; 7.8145; 10.2181
87.055; 70.569; 72.898
524.22Jha, 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, 2020, 76
2022035 CIFC4 H7 N3 O2P 1 21/c 17.7161; 9.8337; 7.5131
90; 100.523; 90
560.49Jha, 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, 2020, 76
2022042 CIFC4 H9 N O3P 21 21 219.1735; 11.4736; 5.4171
90; 90; 90
570.166Jha, 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, 2020, 76
2022065 CIFC6 H16 Cl2 N2 O3P 1 21 18.6224; 7.0489; 9.8061
90; 106.486; 90
571.5Jha, 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, 2020, 76
2022071 CIFC8 H17 N3 O5P 1 21 110.207; 4.78; 11.955
90; 101.39; 90
571.8Jha, 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, 2020, 76
2022076 CIFC7 H6 O3P 1 21/c 14.8818; 11.2009; 11.2335
90; 92.621; 90
613.61Jha, 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, 2020, 76
2108650 CIFC2 D10 O3 SP 1 21/c 16.30238; 9.05654; 11.22025
90; 105.969; 90
615.714Fortes, 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, 2020, 76
2108614 CIF
HKL
Al Cu K O8 P2P 1 21/c 15.027; 14.047; 9.263
90; 102.29; 90
639.11Yakubovich, 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, 2020, 76
2108655 CIFF6 Ga K3F m -3 m8.6649; 8.6649; 8.6649
90; 90; 90
650.565King, Graham
New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~
Acta Crystallographica Section B, 2020, 76
2108608 CIF
HKL
C28 H38 O6P -18.554; 8.6844; 9.81
100.26; 109.1; 100.53
654.5Vadra, 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, 2020, 76
2022044 CIFC5 H12 O5P 21 21 218.264; 8.901; 8.9223
90; 90; 90
656.3Jha, 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, 2020, 76
2022030 CIFC5 H10 N2 O3P 21 21 217.4541; 9.4918; 9.7287
90; 90; 90
688.3Jha, 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, 2020, 76
2022037 CIFC5 H10 N2 O3P 21 21 217.4587; 9.4928; 9.725
90; 90; 90
688.57Jha, 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, 2020, 76
2022059 CIFC5 H10 N2 O3P 21 21 217.4583; 9.4892; 9.7301
90; 90; 90
688.6Jha, 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, 2020, 76
2022051 CIFC5 H10 N2 O3P 21 21 217.4871; 9.4966; 9.7078
90; 90; 90
690.2Jha, 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, 2020, 76
2108660 CIF
HKL
C15 H18 N2 O4P -17.119; 7.2678; 15.0171
78.012; 82.182; 66.007
693.2Mali, 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, 2020, 76
2108584 CIF
HKL
C8 H7 N O3P 1 21/c 18.7958; 7.5909; 10.8134
90; 104.722; 90
698.29Malinska, 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, 2020, 76
2108620 CIF
HKL
C13 H20 N2 O4P -18.2881; 9.5302; 10.6708
113.46; 105.99; 99.162
707.87Li, 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, 2020, 76
2108651 CIFC2 D12 O4 SP 1 21/c 110.266194; 7.01113; 10.068968
90; 101.503; 90
710.183Fortes, 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, 2020, 76
2022061 CIFC9 H6 O SP 21 21 214.0515; 10.1749; 17.6519
90; 90; 90
727.67Jha, 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, 2020, 76
2108646 CIF
HKL
Al3 B4 O12 SmC 1 2/c 17.2386; 9.3412; 11.1013
90; 103.224; 90
730.73Oreshonkov, 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, 2020, 76
2108579 CIF
HKL
C9 H11 N O2P 1 21/c 16.341; 5.1594; 24.52
90; 96.05; 90
798Patyk-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, 2020, 76
2108578 CIF
HKL
C9 H11 N O2P 1 21/c 16.3679; 5.1671; 24.58
90; 96.25; 90
804Patyk-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, 2020, 76
2108582 CIF
HKL
C9 H11 N O2P 1 21/c 16.3399; 5.1789; 24.8
90; 96.58; 90
809Patyk-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, 2020, 76
2108577 CIF
HKL
C9 H11 N O2P 1 21/c 16.305; 5.1839; 24.94
90; 96.25; 90
810Patyk-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, 2020, 76
2108581 CIF
HKL
C9 H11 N O2P 1 21/c 16.3608; 5.183; 24.75
90; 96.66; 90
810.5Patyk-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, 2020, 76
2022057 CIFC H6 N O3 PP b c a8.977; 9.186; 10.003
90; 90; 90
824.9Jha, 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, 2020, 76
2108601 CIF
HKL
C36 H50 Si2P -18.602; 10.085; 11.209
115.07; 102.61; 98.82
825.6Moliterni, 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, 2020, 76
2108671 CIF
HKL
Paper
C3 H8 N2 O6 P2P n n a6.962; 8.368; 14.388
90; 90; 90
838.2Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.
Crystal structures and phase transitions of imidazolium hypodiphosphates
Acta Crystallographica Section B, 2020, 76
2108670 CIF
Paper
C3 H8 N2 O6 P2P n n a7.014; 8.361; 14.389
90; 90; 90
843.8Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.
Crystal structures and phase transitions of imidazolium hypodiphosphates
Acta Crystallographica Section B, 2020, 76
2108594 CIF
HKL
C30 H40 O20P -17.5073; 8.0208; 14.723
77.133; 79.494; 84.408
848.29Balakrishnan, 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, 2020, 76
2108580 CIF
HKL
C9 H11 N O2P 1 21/c 18.171; 5.3995; 19.515
90; 92; 90
860.5Patyk-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, 2020, 76
2108628 CIF
HKL
C22 H17 F4 N OP 1 21 18.317; 6.0774; 17.513
90; 103.095; 90
862.2Singla, 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, 2020, 76
2108576 CIF
HKL
C9 H11 N O2P 1 21/c 18.24; 5.4015; 19.519
90; 91.55; 90
868Patyk-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, 2020, 76
2108625 CIF
HKL
C22 H17 F4 N OP 1 21 18.21; 6.33; 17.277
90; 102.41; 90
876.9Singla, 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, 2020, 76
2108637 CIF
HKL
C22 H17 F4 N OP 1 n 17.6714; 7.1287; 16.428
90; 100.298; 90
883.9Singla, 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, 2020, 76
2108575 CIF
HKL
C9 H11 N O2P 1 21/c 18.1928; 5.4539; 20.07
90; 91.47; 90
896Patyk-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, 2020, 76
2022058 CIFC5 H11 N4 O4 PP 1 21/n 15.8389; 19.3579; 8.0338
90; 97.203; 90
900.88Jha, 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, 2020, 76
2022081 CIFC6 H15 Cl N2 O3P 21 21 215.4315; 9.8019; 17.3505
90; 90; 90
923.72Jha, 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, 2020, 76
2022043 CIFC7 H13 N O5P 21 21 219.854; 9.249; 10.144
90; 90; 90
924.52Jha, 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, 2020, 76
2108586 CIF
HKL
C10 H11 N O3P -17.8898; 8.5729; 14.2922
88.333; 89.646; 73.099
924.56Malinska, 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, 2020, 76
2022028 CIFC7 H13 N O5P 21 21 219.853; 9.251; 10.145
90; 90; 90
924.7Jha, 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, 2020, 76
2022021 CIFC7 H13 N O5P 21 21 219.866; 9.25; 10.149
90; 90; 90
926.2Jha, 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, 2020, 76
2022029 CIFC7 H13 N O5P 21 21 219.884; 9.253; 10.155
90; 90; 90
928.7Jha, 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, 2020, 76
2022011 CIFC7 H13 N O5P 21 21 219.902; 9.248; 10.166
90; 90; 90
930.9Jha, 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, 2020, 76
2108585 CIF
HKL
C10 H11 N O3P 1 21/c 18.74; 10.989; 9.736
90; 90.75; 90
935Malinska, 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, 2020, 76
2022062 CIFC15 H26.269 N3 O7.634P 1 21 18.121; 9.299; 12.532
90; 91.21; 90
946.2Jha, 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, 2020, 76
2108731 CIF
HKL
C10 H11 N O3P 21 21 215.1732; 8.286; 22.264
90; 90; 90
954.3Guillén, 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, 2020, 76

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