Crystallography Open Database
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Searching journal of publication like 'Acta crystallographica Section B, Structural science, crystal engineering and materials'
COD ID  |
Links | Formula  |
Space group |
Cell parameters | Cell volume |
Bibliography |
|---|---|---|---|---|---|---|
| 2108540 | CIF | Al18.241 Ca11.96 Fe61.4 Mg10.68 O144 Si1.72 | P 1 21/n 1 | 10.3277; 27.0134; 10.4344 90; 109.668; 90 | 2741.22 | Kahlenberg, Volker; Krüger, Hannes; Goettgens, Valerie Sue Structural elucidation of triclinic and monoclinic SFCA-III ‒ killing two birds with one stone Acta Crystallographica Section B, 2019, 75 |
| 2108541 | CIF HKL | F7 H12 N5 O Ru Si | P 1 n 1 | 6.7036; 7.426; 10.1296 90; 107.469; 90 | 481 | Mikhailov, Artem; Vuković, Vedran; Kijatkin, Christian; Wenger, Emmanuel; Imlau, Mirco; Woike, Theo; Kostin, Gennadiy; Schaniel, Dominik Combining photoinduced linkage isomerism and nonlinear optical properties in ruthenium nitrosyl complexes Acta Crystallographica Section B, 2019, 75 |
| 2108542 | CIF HKL | F6 H12 N3 O Ta | F m -3 m | 9.331; 9.331; 9.331 90; 90; 90 | 812.427 | Udovenko, Anatoly A.; Laptash, Natalia M. Ammonium tantalum oxide fluorides: new features of dynamic disorder Acta Crystallographica Section B, 2019, 75 |
| 2108543 | CIF HKL | F7.66 H12 N3 O0.17 Ta | R -3 m :H | 8.5414; 8.5414; 41.4381 90; 90; 120 | 2618.11 | Udovenko, Anatoly A.; Laptash, Natalia M. Ammonium tantalum oxide fluorides: new features of dynamic disorder Acta Crystallographica Section B, 2019, 75 |
| 2108544 | CIF HKL | F7.5 H11 N2.75 O0.125 Ta | P n m a | 11.5018; 8.5736; 33.4597 90; 90; 90 | 3299.52 | Udovenko, Anatoly A.; Laptash, Natalia M. Ammonium tantalum oxide fluorides: new features of dynamic disorder Acta Crystallographica Section B, 2019, 75 |
| 2108545 | CIF HKL | F7.5 H11 N2.75 O0.125 Ta | P 1 21/c 1 | 35.0618; 8.5377; 22.7987 90; 108.991; 90 | 6453.3 | Udovenko, Anatoly A.; Laptash, Natalia M. Ammonium tantalum oxide fluorides: new features of dynamic disorder Acta Crystallographica Section B, 2019, 75 |
| 2108546 | CIF HKL | F7 H8 N2 Ta | P 4/n m m :2 | 5.8613; 5.8613; 10.5817 90; 90; 90 | 363.53 | Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M. Fluxional seven-coordinated fluorido- and oxofluoridotantalates Acta Crystallographica Section B, 2019, 75 |
| 2108547 | CIF HKL | F7 Rb2 Ta | C m m a | 8.2419; 8.2749; 10.5694 90; 90; 90 | 720.84 | Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M. Fluxional seven-coordinated fluorido- and oxofluoridotantalates Acta Crystallographica Section B, 2019, 75 |
| 2108548 | CIF HKL | F7 Rb2 Ta | P 4/n m m :2 | 5.9118; 5.9118; 10.6173 90; 90; 90 | 371.07 | Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M. Fluxional seven-coordinated fluorido- and oxofluoridotantalates Acta Crystallographica Section B, 2019, 75 |
| 2108549 | CIF HKL | F6 O Rb3 Ta | F m -3 m | 9.1842; 9.1842; 9.1842 90; 90; 90 | 774.68 | Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M. Fluxional seven-coordinated fluorido- and oxofluoridotantalates Acta Crystallographica Section B, 2019, 75 |
| 2108550 | CIF HKL | C5 H15 Fe N2 O12 S2 | C 1 2/c 1 | 12.1601; 17.2511; 6.7758 90; 100.715; 90 | 1396.61 | Bednarchuk, Tamara J.; Hornfeck, Wolfgang; Kinzhybalo, Vasyl; Zhou, Zhengyang; Dušek, Michal; Pietraszko, Adam The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~] Acta Crystallographica Section B, 2019, 75 |
| 2108551 | CIF HKL | C5 H15 Fe N2 O12 S2 | C 1 2/c 1 | 12.175; 17.217; 6.769 90; 100.87; 90 | 1393.4 | Bednarchuk, Tamara J.; Hornfeck, Wolfgang; Kinzhybalo, Vasyl; Zhou, Zhengyang; Dušek, Michal; Pietraszko, Adam The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~] Acta Crystallographica Section B, 2019, 75 |
| 2108552 | CIF HKL | C5 H15 Fe N2 O12 S2 | P -1 | 10.516; 11.873; 13.099 65.34; 77.51; 68.73 | 1381 | Bednarchuk, Tamara J.; Hornfeck, Wolfgang; Kinzhybalo, Vasyl; Zhou, Zhengyang; Dušek, Michal; Pietraszko, Adam The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~] Acta Crystallographica Section B, 2019, 75 |
| 2108553 | CIF HKL Paper | B Cs H2 O8 P2 | I 1 2/a 1 | 13.4002; 7.4869; 14.5329 90; 90.059; 90 | 1458.03 | Shvanskaya, Larisa; Yakubovich, Olga; Krikunova, Polina; Ovchenkov, Evgeny; Vasiliev, Alexander Chain caesium borophosphates with B:P ratio 1:2: synthesis, structure relationships and low-temperature thermodynamic properties Acta Crystallographica Section B, 2019, 75 |
| 2108554 | CIF HKL | B Cs0.51 H4.9 Mn1.17 O10.45 P2 | P 61 2 2 | 9.6292; 9.6292; 15.8051 90; 90; 120 | 1269.14 | Shvanskaya, Larisa; Yakubovich, Olga; Krikunova, Polina; Ovchenkov, Evgeny; Vasiliev, Alexander Chain caesium borophosphates with B:P ratio 1:2: synthesis, structure relationships and low-temperature thermodynamic properties Acta Crystallographica Section B, 2019, 75 |
| 2108555 | CIF HKL | B Cs H Mn O9 P2 | P 1 21/c 1 | 9.1494; 8.6991; 9.6413 90; 100.141; 90 | 755.38 | Shvanskaya, Larisa; Yakubovich, Olga; Krikunova, Polina; Ovchenkov, Evgeny; Vasiliev, Alexander Chain caesium borophosphates with B:P ratio 1:2: synthesis, structure relationships and low-temperature thermodynamic properties Acta Crystallographica Section B, 2019, 75 |
| 2108556 | CIF HKL | C64 H60 N6 O6 | P -1 | 8.0448; 9.9408; 17.371 104.203; 90.628; 91.751 | 1345.9 | Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals Acta Crystallographica Section B, 2019, 75 |
| 2108557 | CIF HKL | C38 H32 N4 O3 | P 1 21/c 1 | 8.9669; 36.365; 9.6042 90; 94.898; 90 | 3120.3 | Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals Acta Crystallographica Section B, 2019, 75 |
| 2108558 | CIF HKL | C38 H32 N4 O3 | P -1 | 9.718; 12.072; 15.426 72.697; 72.681; 67.465 | 1560.9 | Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals Acta Crystallographica Section B, 2019, 75 |
| 2108559 | CIF HKL | C26 H22 N2 O3 | P 1 21/c 1 | 24.4184; 6.5303; 12.7495 90; 90.172; 90 | 2033 | Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals Acta Crystallographica Section B, 2019, 75 |
| 2108560 | CIF HKL | C67 H60 N6 O7 | P -1 | 12.215; 15.89; 17.769 114.901; 92.443; 111.284 | 2835.9 | Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals Acta Crystallographica Section B, 2019, 75 |
| 2108561 | CIF HKL | C33 H31 N3 O4 | P -1 | 11.765; 11.892; 12.314 95.213; 111.706; 114.134 | 1400 | Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals Acta Crystallographica Section B, 2019, 75 |
| 2108562 | CIF HKL | C34 H28 N8 O3 | C 1 2/c 1 | 17.606; 7.969; 42.568 90; 97.006; 90 | 5928 | Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals Acta Crystallographica Section B, 2019, 75 |
| 2108563 | CIF HKL Paper | C18 H14 Cl2 N2 O | P 1 21/c 1 | 11.351; 16.259; 9.589 90; 107.41; 90 | 1688.6 | Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Macías, Mario A.; Portilla, Jaime Intermolecular interaction energies and molecular conformations in <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in vitro</i> antifungal activity Acta Crystallographica Section B, 2019, 75 |
| 2108564 | CIF HKL | C18 H14 F2 N2 O | P b c a | 11.984; 9.537; 26.808 90; 90; 90 | 3063.9 | Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Macías, Mario A.; Portilla, Jaime Intermolecular interaction energies and molecular conformations in <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in vitro</i> antifungal activity Acta Crystallographica Section B, 2019, 75 |
| 2108565 | CIF HKL | C18 H12 Cl4 N2 O | P -1 | 4.4932; 10.9707; 18.786 76.483; 83.305; 78.976 | 881.25 | Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Macías, Mario A.; Portilla, Jaime Intermolecular interaction energies and molecular conformations in <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in vitro</i> antifungal activity Acta Crystallographica Section B, 2019, 75 |
| 2108566 | CIF HKL | C7 H7.75 N Na O4.875 S | P 1 21/n 1 | 18.6212; 28.4622; 29.1642 90; 93.4511; 90 | 15429 | 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, 2020, 76 |
| 2108567 | CIF HKL | C7 H4 N Na O4.875 S | C 1 2/n 1 | 18.6212; 7.11555; 29.1642 90; 93.4511; 90 | 3857.25 | 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, 2020, 76 |
| 2108568 | CIF HKL | C11 H9 N O S | P 1 21/c 1 | 15.0288; 5.3086; 24.444 90; 99.133; 90 | 1925.47 | 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, 2020, 76 |
| 2108569 | CIF HKL Paper | Cd41 Ir8 | R -3 :H | 14.896; 14.896; 16.0338 90; 90; 120 | 3081.1 | 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, 2020, 76 |
| 2108570 | CIF HKL Paper | Cd86.45 Cu7.147 Ir7.318 | F -4 3 m | 19.9445; 19.9445; 19.9445 90; 90; 90 | 7933.6 | 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, 2020, 76 |
| 2108571 | CIF HKL Paper | Cd86.366 Cu7.584 Ir6.698 | F -4 3 m | 19.922; 19.922; 19.922 90; 90; 90 | 7907 | 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, 2020, 76 |
| 2108572 | CIF HKL Paper | Cd81.199 Cu15.659 Ir5.873 | F -4 3 m | 19.785; 19.785; 19.785 90; 90; 90 | 7744.8 | 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, 2020, 76 |
| 2108573 | CIF HKL Paper | Cd81.64 Cu15.796 Ir5.306 | F -4 3 m | 19.8332; 19.8332; 19.8332 90; 90; 90 | 7801.5 | 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, 2020, 76 |
| 2108574 | CIF HKL Paper | Cd80.144 Cu17.218 Ir5.638 | F -4 3 m | 19.7041; 19.7041; 19.7041 90; 90; 90 | 7650.1 | 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, 2020, 76 |
| 2108575 | CIF HKL | C9 H11 N O2 | P 1 21/c 1 | 8.1928; 5.4539; 20.07 90; 91.47; 90 | 896 | 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, 2020, 76 |
| 2108576 | CIF HKL | C9 H11 N O2 | P 1 21/c 1 | 8.24; 5.4015; 19.519 90; 91.55; 90 | 868 | 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, 2020, 76 |
| 2108577 | CIF HKL | C9 H11 N O2 | P 1 21/c 1 | 6.305; 5.1839; 24.94 90; 96.25; 90 | 810 | 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, 2020, 76 |
| 2108578 | CIF HKL | C9 H11 N O2 | P 1 21/c 1 | 6.3679; 5.1671; 24.58 90; 96.25; 90 | 804 | 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, 2020, 76 |
| 2108579 | CIF HKL | C9 H11 N O2 | P 1 21/c 1 | 6.341; 5.1594; 24.52 90; 96.05; 90 | 798 | 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, 2020, 76 |
| 2108580 | CIF HKL | C9 H11 N O2 | P 1 21/c 1 | 8.171; 5.3995; 19.515 90; 92; 90 | 860.5 | 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, 2020, 76 |
| 2108581 | CIF HKL | C9 H11 N O2 | P 1 21/c 1 | 6.3608; 5.183; 24.75 90; 96.66; 90 | 810.5 | 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, 2020, 76 |
| 2108582 | CIF HKL | C9 H11 N O2 | P 1 21/c 1 | 6.3399; 5.1789; 24.8 90; 96.58; 90 | 809 | 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, 2020, 76 |
| 2108583 | CIF HKL Paper | C30 H44 N30 O32 V10 | P -1 | 11.3756; 11.5611; 14.0894 73.533; 67.176; 60.845 | 1481.18 | 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, 2020, 76 |
| 2108584 | CIF HKL | C8 H7 N O3 | P 1 21/c 1 | 8.7958; 7.5909; 10.8134 90; 104.722; 90 | 698.29 | 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, 2020, 76 |
| 2108585 | CIF HKL | C10 H11 N O3 | P 1 21/c 1 | 8.74; 10.989; 9.736 90; 90.75; 90 | 935 | 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, 2020, 76 |
| 2108586 | CIF HKL | C10 H11 N O3 | P -1 | 7.8898; 8.5729; 14.2922 88.333; 89.646; 73.099 | 924.56 | 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, 2020, 76 |
| 2108587 | CIF HKL | C9 H9 N O4 | P 1 21/n 1 | 11.6065; 7.3059; 20.0511 90; 99.977; 90 | 1674.54 | 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, 2020, 76 |
| 2108588 | CIF HKL | C24 H14 Cu N6 O12 | P 1 21/c 1 | 11.2998; 25.77; 9.3086 90; 111.894; 90 | 2515.1 | 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, 2020, 76 |
| 2108589 | CIF HKL | C52 H28 Cu2 N12 O24 | P 1 21/c 1 | 11.285; 26.65; 9.4293 90; 111.31; 90 | 2641.9 | 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, 2020, 76 |
| 2108590 | CIF HKL Paper | C25 H44 Cl N O10 | P 21 21 21 | 16.3296; 16.3759; 31.1186 90; 90; 90 | 8321.5 | 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, 2020, 76 |
| 2108591 | CIF HKL | C28 H50 Cu N6 O7 | P -1 | 10.946; 12.502; 13.029 70.34; 79.99; 73.06 | 1600.5 | 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, 2020, 76 |
| 2108592 | CIF HKL | C30 H52 Cu N6 O6 | P b c n | 11.386; 14.063; 21.427 90; 90; 90 | 3430.9 | 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, 2020, 76 |
| 2108593 | CIF HKL | C60 H80 O46 | P -1 | 10.2989; 14.3586; 14.5679 115.521; 103.49; 100.116 | 1794.4 | 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, 2020, 76 |
| 2108594 | CIF HKL | C30 H40 O20 | P -1 | 7.5073; 8.0208; 14.723 77.133; 79.494; 84.408 | 848.29 | 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, 2020, 76 |
| 2108595 | CIF HKL Paper | C34 H44 Mg N6 O10 S2 | P 1 21/c 1 | 17.475; 8.051; 14.19 90; 109.91; 90 | 1877.1 | 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, 2020, 76 |
| 2108596 | CIF | C10 H8 N4 O5 | P 1 21/c 1 | 11.67; 11.4666; 8.494 90; 106.848; 90 | 1087.8 | 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, 2020, 76 |
| 2108597 | CIF HKL | C20 H16 N8 O10 | P -1 | 22.183; 12.546; 5.3092 51.074; 92.16; 97.31 | 1138.5 | 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, 2020, 76 |
| 2108598 | CIF HKL | C21 H14 N2 O2 | P -1 | 3.82563; 6.50848; 15.2148 89.522; 91.9447; 101.226 | 371.37 | 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, 2020, 76 |
| 2108599 | CIF | C24 H22 F4 Si2 | P 1 21/c 1 | 6.7352; 14.8514; 23.3648 90; 94.735; 90 | 2329.1 | 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, 2020, 76 |
| 2108600 | CIF HKL Paper | C24 H22 F4 Si2 | P 1 21/c 1 | 6.905; 14.948; 23.66 90; 94.82; 90 | 2433.5 | 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, 2020, 76 |
| 2108601 | CIF HKL | C36 H50 Si2 | P -1 | 8.602; 10.085; 11.209 115.07; 102.61; 98.82 | 825.6 | 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, 2020, 76 |
| 2108602 | CIF HKL Paper | C21 H20 Cl N2 O3 Re | P 1 21/c 1 | 7.2923; 23.44; 12.75 90; 106.337; 90 | 2091.4 | 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, 2020, 76 |
| 2108603 | CIF HKL | C23 H24.4 Cl N2 O3 Re | P 1 21/c 1 | 8.2294; 36.355; 8.1035 90; 105.614; 90 | 2334.9 | 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, 2020, 76 |
| 2108604 | CIF HKL | C25 H28 Cl N2 O3 Re | P 1 21/c 1 | 9.998; 30.878; 8.209 90; 98.497; 90 | 2506.5 | 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, 2020, 76 |
| 2108605 | CIF HKL | C29 H36 Cl N2 O3 Re | P n m a | 13.0248; 21.7653; 10.421 90; 90; 90 | 2954.2 | 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, 2020, 76 |
| 2108606 | CIF HKL | C52 H32 N8 O8 S2 Zn2 | P 1 21/c 1 | 7.8461; 20.359; 29.189 90; 94.612; 90 | 4647.5 | 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, 2020, 76 |
| 2108607 | CIF HKL | C36 H58 O4 | P 1 21/c 1 | 22.486; 8.8585; 8.3874 90; 96.221; 90 | 1660.9 | 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, 2020, 76 |
| 2108608 | CIF HKL | C28 H38 O6 | P -1 | 8.554; 8.6844; 9.81 100.26; 109.1; 100.53 | 654.5 | 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, 2020, 76 |
| 2108609 | CIF HKL | C18 H18 O6 | P 1 21 1 | 11.304; 10.064; 14.496 90; 107.822; 90 | 1570 | 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, 2020, 76 |
| 2108610 | CIF HKL | C16 H18 O4 | P 1 21/c 1 | 13.1; 7.6709; 15.2881 90; 110.181; 90 | 1441.97 | 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, 2020, 76 |
| 2108611 | CIF | C9 H13 N O2 S2 | P 1 21/n 1 | 9.8106; 10.5345; 10.4312 90; 91.787; 90 | 1077.54 | 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, 2020, 76 |
| 2108612 | CIF HKL | Mo O6 Pr2 | I -4 c 2 | 5.696; 5.696; 31.6796 90; 90; 90 | 1027.83 | 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, 2020, 76 |
| 2108613 | CIF HKL | Mg0.026 Mo0.974 O5.94 Pr2 | I -4 c 2 | 5.6979; 5.6979; 31.7012 90; 90; 90 | 1029.21 | 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, 2020, 76 |
| 2108614 | CIF HKL | Al Cu K O8 P2 | P 1 21/c 1 | 5.027; 14.047; 9.263 90; 102.29; 90 | 639.11 | 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, 2020, 76 |
| 2108615 | CIF HKL | Al3 K2 O16 P3 Si Zn | C 1 2/c 1 | 13.234; 13.121; 8.6581 90; 100.14; 90 | 1479.9 | 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, 2020, 76 |
| 2108616 | CIF HKL | Ca2 H14 O23 P2 U3 | P b c a | 17.3785; 15.9864; 13.5477 90; 90; 90 | 3763.8 | 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, 2020, 76 |
| 2108617 | CIF HKL | Ga105.3 Mg69.48 Ni48 | F d -3 m :2 | 19.8621; 19.8621; 19.8621 90; 90; 90 | 7835.7 | 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, 2020, 76 |
| 2108618 | CIF HKL | Ga8 Mg24 Ni16 | F d -3 m :2 | 11.4886; 11.4886; 11.4886 90; 90; 90 | 1516.4 | 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, 2020, 76 |
| 2108619 | CIF HKL | C13 H22 N2 O5 | P 1 21/c 1 | 9.8441; 10.8561; 13.5205 90; 96.728; 90 | 1435 | 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, 2020, 76 |
| 2108620 | CIF HKL | C13 H20 N2 O4 | P -1 | 8.2881; 9.5302; 10.6708 113.46; 105.99; 99.162 | 707.87 | 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, 2020, 76 |
| 2108621 | CIF HKL | C26 H31.34 N6 Ni2 O16.67 | P -1 | 10.1294; 12.2011; 14.243 82.035; 74.232; 79.373 | 1657.7 | 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, 2020, 76 |
| 2108622 | CIF | C3 H18 F9 Gd O18 S3 | P 63/m | 13.7828; 13.7828; 7.3148 90; 90; 120 | 1203.39 | Janicki, Rafał; Starynowicz, Przemysław Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate ‒ insight into Gd^III^—OH~2~ bonding Acta Crystallographica Section B, 2020, 76 |
| 2108623 | CIF HKL | C23 H16 Ag2 N3 S16 | P -1 | 15.0062; 8.582; 13.3243 89.984; 91.447; 90.002 | 1715.4 | 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, 2020, 76 |
| 2108624 | CIF HKL | C23 H16 Ag2 N3 S16 | P -1 | 15.0831; 8.6447; 13.4755 90.012; 91.364; 89.998 | 1756.56 | 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, 2020, 76 |
| 2108625 | CIF HKL | C22 H17 F4 N O | P 1 21 1 | 8.21; 6.33; 17.277 90; 102.41; 90 | 876.9 | 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, 2020, 76 |
| 2108626 | CIF HKL | C22 H17 F4 N O | P 1 21/c 1 | 9.705; 13.476; 13.843 90; 101.159; 90 | 1776.2 | 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, 2020, 76 |
| 2108627 | CIF HKL | C22 H17 F4 N O | P 1 21/c 1 | 9.642; 13.292; 13.931 90; 99.89; 90 | 1758.9 | 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, 2020, 76 |
| 2108628 | CIF HKL | C22 H17 F4 N O | P 1 21 1 | 8.317; 6.0774; 17.513 90; 103.095; 90 | 862.2 | 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, 2020, 76 |
| 2108629 | CIF HKL | C22 H17 F4 N O | P 1 21/c 1 | 13.366; 11.6008; 30.052 90; 130.787; 90 | 3528.1 | 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, 2020, 76 |
| 2108630 | CIF HKL | C22 H17 F4 N O | C 1 2/c 1 | 22.323; 13.499; 11.828 90; 98.459; 90 | 3525 | 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, 2020, 76 |
| 2108631 | CIF HKL | C22 H17 F4 N O | C 1 2/c 1 | 36.448; 6.1171; 16.087 90; 102.193; 90 | 3505.8 | 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, 2020, 76 |
| 2108632 | CIF HKL | C22 H17 F4 N O | P c a 21 | 16.559; 17.595; 6.1048 90; 90; 90 | 1778.7 | 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, 2020, 76 |
| 2108633 | CIF HKL | C22 H17 F4 N O | P 1 21/c 1 | 9.445; 21.293; 9.59 90; 112.96; 90 | 1775.9 | 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, 2020, 76 |
| 2108634 | CIF HKL | C22 H17 F4 N O | C 1 2/c 1 | 36.079; 6.2372; 16.051 90; 104.627; 90 | 3494.9 | 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, 2020, 76 |
| 2108635 | CIF HKL | C22 H17 F4 N O | P 1 c 1 | 17.468; 6.2025; 16.338 90; 92.208; 90 | 1768.8 | 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, 2020, 76 |
| 2108636 | CIF | C22 H17 F4 N O | P 1 21/c 1 | 18.194; 6.147; 16.182 90; 104.903; 90 | 1748.9 | 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, 2020, 76 |
| 2108637 | CIF HKL | C22 H17 F4 N O | P 1 n 1 | 7.6714; 7.1287; 16.428 90; 100.298; 90 | 883.9 | 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, 2020, 76 |
| 2108638 | CIF HKL | C22 H17 F4 N O | P b c a | 16.643; 6.1042; 35.217 90; 90; 90 | 3577.8 | 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, 2020, 76 |
| 2108639 | CIF HKL | C22 H17 F4 N O | P 1 21/c 1 | 12.287; 11.3169; 22.191 90; 145.954; 90 | 1727.5 | 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, 2020, 76 |
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