Crystallography Open Database
Search results
Result: there are 158 entries in the selection
Switch to the old layout of the pageDownload all results as: list of COD numbers | list of CIF URLs | data in CSV format | archive of CIF files (ZIP)
Searching journal of publication like 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' volume of publication is 74
COD ID | Links | Formula | Space group | Cell parameters | Cell volume | Bibliography |
---|---|---|---|---|---|---|
2108250 | CIF HKL Paper | Co K2 O12 Si5 | P 1 21/c 1 | 13.18783; 13.63495; 12.98764 90; 91.9994; 90 | 2333.96 | Bell, Anthony M. T.; Henderson, C. Michael B. Crystal structures of K~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Fe^2+^, Co, Zn) and Rb~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Mn) leucites: comparison of monoclinic <i>P</i>2~1~/<i>c</i> and <i>Ia</i>{øverline 3}<i>d</i> polymorph structures and inverse relationship between tetrahedral cation (<i>T</i> = Si and <i>X</i>)—O bond distances and intertetrahedral <i>T</i>—O—<i>T</i> angles Acta Crystallographica Section B, 2018, 74 |
2108251 | CIF HKL Paper | Co K2 O12 Si5 | I a -3 d | 13.3767; 13.3767; 13.3767 90; 90; 90 | 2393.57 | Bell, Anthony M. T.; Henderson, C. Michael B. Crystal structures of K~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Fe^2+^, Co, Zn) and Rb~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Mn) leucites: comparison of monoclinic <i>P</i>2~1~/<i>c</i> and <i>Ia</i>{øverline 3}<i>d</i> polymorph structures and inverse relationship between tetrahedral cation (<i>T</i> = Si and <i>X</i>)—O bond distances and intertetrahedral <i>T</i>—O—<i>T</i> angles Acta Crystallographica Section B, 2018, 74 |
2108252 | CIF HKL | Bi2 O6 W | P c a 21 | 5.4345; 16.4324; 5.4558 90; 90; 90 | 487.21 | Okudera, Hiroki; Sakai, Yuka; Yamagata, Kentaro; Takeda, Hiroaki Structure of russellite (Bi~2~WO~6~): origin of ferroelectricity and the effect of the stereoactive lone electron pair on the structure Acta Crystallographica Section B, 2018, 74, 295-303 |
2108253 | CIF HKL | C13 H25 N3 O3 | P 21 21 21 | 5.341; 13.536; 21.406 90; 90; 90 | 1547.6 | Görbitz, Carl Henrik Hydrophobic dipeptides: the final piece in the puzzle Acta Crystallographica Section B, 2018, 74, 311-318 |
2108254 | CIF | C33 H36 N6 | P 21 21 21 | 54.631; 8.004; 6.5754 90; 90; 90 | 2875.2 | Gorelik, Tatiana E.; van de Streek, Jacco; Meier, Herbert; Andernach, Lars; Opatz, Till Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction Acta Crystallographica Section B, 2018, 74, 287-294 |
2108255 | CIF HKL | C21 H29 N O4 S | P 1 21/c 1 | 8.7198; 20.996; 10.9186 90; 94.357; 90 | 1993.2 | Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto A crystallographic and thermal study of pridinol mesylate and its monohydrated solvate Acta Crystallographica Section B, 2018, 74, 304-310 |
2108256 | CIF HKL | C21 H31 N O5 S | P 1 21/n 1 | 8.2086; 17.9355; 15.0983 90; 94.77; 90 | 2215.15 | Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto A crystallographic and thermal study of pridinol mesylate and its monohydrated solvate Acta Crystallographica Section B, 2018, 74, 304-310 |
2108257 | CIF HKL | C14 H15 Fe N2 O7 | P -1 | 8.6448; 9.026; 10.773 93.169; 100.097; 99.996 | 811.8 | Zacharias, Savannah C.; Ramon, Gaëlle; Bourne, Susan A. Control of crystal structure using temperature and time Acta Crystallographica Section B, 2018, 74 |
2108258 | CIF HKL | C48 H40 Fe4 N4 O24 | P -4 21 c | 13.2415; 13.2415; 14.9977 90; 90; 90 | 2629.7 | Zacharias, Savannah C.; Ramon, Gaëlle; Bourne, Susan A. Control of crystal structure using temperature and time Acta Crystallographica Section B, 2018, 74 |
2108259 | CIF HKL | C48 H40 Fe4 N4 O24 | P -1 | 14.5961; 14.7434; 15.214 112.713; 106.08; 105.946 | 2619.1 | Zacharias, Savannah C.; Ramon, Gaëlle; Bourne, Susan A. Control of crystal structure using temperature and time Acta Crystallographica Section B, 2018, 74 |
2108260 | CIF HKL | Cu0.184 F3 H8 Mg0.816 O12 U3 | C 1 m 1 | 7.1015; 11.7489; 8.1954 90; 98.087; 90 | 676.98 | Plášil, Jakub; Kampf, Anthony R.; Škoda, Radek; Čejka, Jiří Nollmotzite, Mg[U^V^(U^VI^O~2~)~2~O~4~F~3~]·4H~2~O, the first natural uranium oxide containing fluorine Acta Crystallographica Section B, 2018, 74 |
2108261 | CIF HKL | C12 H13 N | P 21 21 21 | 6.1147; 7.9668; 19.4856 90; 90; 90 | 949.23 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108262 | CIF HKL | C13 H14 Br N | P 1 21/c 1 | 8.7856; 11.6453; 10.6401 90; 90.47; 90 | 1088.56 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108263 | CIF HKL | C13 H14 Br N | P b c n | 23.769; 11.2921; 8.2022 90; 90; 90 | 2201.5 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108264 | CIF HKL | C13 H14 Br N | P 1 21/c 1 | 9.54; 6.2063; 18.8852 90; 98.474; 90 | 1105.95 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108265 | CIF HKL | C13 H14 Cl N | P 1 21/c 1 | 8.6883; 11.7901; 10.3129 90; 90.892; 90 | 1056.3 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108266 | CIF HKL | C13 H14 Cl N | P 1 21/c 1 | 12.1278; 8.1084; 11.2668 90; 108.995; 90 | 1047.61 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108267 | CIF HKL | C13 H14 Cl N | P 1 21/n 1 | 9.8035; 22.7092; 9.9786 90; 101.405; 90 | 2177.7 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108268 | CIF HKL | C13 H14 F N | P b c n | 11.9582; 9.106; 18.7079 90; 90; 90 | 2037.1 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108269 | CIF HKL | C13 H14 F N | P 1 21/n 1 | 9.8202; 22.0098; 9.8725 90; 101.926; 90 | 2087.8 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108270 | CIF HKL | C12 H12 Br N | P b c a | 10.1791; 8.7625; 22.946 90; 90; 90 | 2046.7 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108271 | CIF HKL | C12 H12 Br N | C 1 2/c 1 | 24.4539; 6.168; 16.2352 90; 124.277; 90 | 2023.5 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108272 | CIF HKL | C12 H12 Cl N | P b c a | 10.8001; 8.8083; 21.0408 90; 90; 90 | 2001.6 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108273 | CIF HKL | C12 H12 Cl N | P 1 21 1 | 5.7132; 8.1116; 10.878 90; 96.698; 90 | 500.68 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108274 | CIF HKL | C12 H12 Cl N | C 1 2/c 1 | 24.4577; 6.0867; 16.309 90; 125.8; 90 | 1969.2 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108275 | CIF HKL | C12 H12 F N | C 1 2/c 1 | 17.4633; 11.1118; 9.6718 90; 91.282; 90 | 1876.33 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108276 | CIF HKL | C12 H12 F N | P 21 21 21 | 6.1937; 7.4492; 19.92 90; 90; 90 | 919.07 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108277 | CIF HKL | C12 H12 F N | P 21 21 21 | 6.0226; 7.8459; 20.1968 90; 90; 90 | 954.35 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108278 | CIF HKL | C12 H12 F N | P 1 21/n 1 | 10.5411; 8.1081; 21.98 90; 98.61; 90 | 1857.4 | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak Similarities and differences in the crystal packing of halogen-substituted indole derivatives Acta Crystallographica Section B, 2018, 74 |
2108279 | CIF HKL Paper | C13 H11 N15 O18 | P b c a | 9.6268; 19.292; 24.606 90; 90; 90 | 4569.8 | Liu, Yan; An, Chongwei; Luo, Jin; Wang, Jingyu High-density HNIW/TNT cocrystal synthesized using a green chemical method Acta Crystallographica Section B, 2018, 74 |
2108280 | CIF HKL | C10 H8 | P 1 21/a 1 | 7.7154; 5.9019; 7.6969 90; 100.411; 90 | 344.712 | Dittrich, B.; Fabbiani, F. P. A.; Henn, J.; Schmidt, M. U.; Macchi, P.; Meindl, K.; Spackman, M. A. Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder Acta Crystallographica Section B, 2018, 74 |
2108281 | CIF HKL | C18 H24 Au Fe P | P b c a | 13.8822; 11.6188; 22.115 90; 90; 90 | 3567 | Makal, Anna Triethylphosphine as a molecular gear — phase transitions in ferrocenyl‒acetylide‒gold(I) Acta Crystallographica Section B, 2018, 74 |
2108282 | CIF HKL | C18 H24 Au Fe P | P b c a | 13.8732; 11.6316; 22.124 90; 90; 90 | 3570.1 | Makal, Anna Triethylphosphine as a molecular gear — phase transitions in ferrocenyl‒acetylide‒gold(I) Acta Crystallographica Section B, 2018, 74 |
2108283 | CIF HKL | C18 H24 Au Fe P | P b 21 a | 13.872; 11.644; 21.96 90; 90; 90 | 3547 | Makal, Anna Triethylphosphine as a molecular gear — phase transitions in ferrocenyl‒acetylide‒gold(I) Acta Crystallographica Section B, 2018, 74 |
2108284 | CIF HKL | C18 H24 Au Fe P | P b c a | 14.0011; 11.6244; 21.893 90; 90; 90 | 3563.2 | Makal, Anna Triethylphosphine as a molecular gear — phase transitions in ferrocenyl‒acetylide‒gold(I) Acta Crystallographica Section B, 2018, 74 |
2108285 | CIF HKL Paper | C14 H8 F3 O | P 1 21/c 1 | 23.238; 7.5293; 6.2437 90; 92.83; 90 | 1091.1 | Sonina, Alina A.; Koskin, Igor P.; Sherin, Peter S.; Rybalova, Tatyana V.; Shundrina, Inna K.; Mostovich, Evgeny A.; Kazantsev, Maxim S. Crystal packing control of a trifluoromethyl-substituted furan/phenylene co-oligomer Acta Crystallographica Section B, 2018, 74 |
2108286 | CIF HKL Paper | C14 H8 F3 O | P 1 21/c 1 | 11.505; 6.235; 16.0118 90; 109.293; 90 | 1084.08 | Sonina, Alina A.; Koskin, Igor P.; Sherin, Peter S.; Rybalova, Tatyana V.; Shundrina, Inna K.; Mostovich, Evgeny A.; Kazantsev, Maxim S. Crystal packing control of a trifluoromethyl-substituted furan/phenylene co-oligomer Acta Crystallographica Section B, 2018, 74 |
2108287 | CIF HKL Paper | C28 H16 F6 O2 | P 1 21/c 1 | 20.5435; 6.2569; 35.797 90; 106.649; 90 | 4408.4 | Sonina, Alina A.; Koskin, Igor P.; Sherin, Peter S.; Rybalova, Tatyana V.; Shundrina, Inna K.; Mostovich, Evgeny A.; Kazantsev, Maxim S. Crystal packing control of a trifluoromethyl-substituted furan/phenylene co-oligomer Acta Crystallographica Section B, 2018, 74 |
2108288 | CIF HKL | C6 H2 Cl4 | P 1 21/c 1 | 3.8682; 14.9766; 13.4758 90; 90.378; 90 | 780.67 | Bujak, Maciej Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding Acta Crystallographica Section B, 2018, 74, 458-466 |
2108289 | CIF HKL | C6 H2 Cl4 | P 1 21/c 1 | 3.79937; 14.8635; 13.3272 90; 89.674; 90 | 752.6 | Bujak, Maciej Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding Acta Crystallographica Section B, 2018, 74, 458-466 |
2108290 | CIF HKL | C6 H2 Cl4 | P 1 21/c 1 | 3.83433; 23.9377; 17.2355 90; 94.293; 90 | 1577.52 | Bujak, Maciej Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding Acta Crystallographica Section B, 2018, 74, 458-466 |
2108291 | CIF HKL | C6 H2 Cl4 | P 1 21/c 1 | 3.76927; 23.6053; 17.174 90; 94.902; 90 | 1522.46 | Bujak, Maciej Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding Acta Crystallographica Section B, 2018, 74, 458-466 |
2108292 | CIF HKL | C12 H24 Ca O15 | P 21 21 21 | 6.71198; 13.3641; 19.5439 90; 90; 90 | 1753.08 | Bugris, V.; Dudás, Cs.; Kutus, B.; Harmat, V.; Csankó, K.; Brockhauser, S.; Pálinkó, I.; Turner, Peter; Sipos, P. Crystal and solution structures of calcium complexes relevant to problematic waste disposal: calcium gluconate and calcium isosaccharinate Acta Crystallographica Section B, 2018, 74 |
2108293 | CIF HKL | C12 H22 Ca O12 | P 21 21 2 | 6.7573; 19.5874; 5.7344 90; 90; 90 | 758.99 | Bugris, V.; Dudás, Cs.; Kutus, B.; Harmat, V.; Csankó, K.; Brockhauser, S.; Pálinkó, I.; Turner, Peter; Sipos, P. Crystal and solution structures of calcium complexes relevant to problematic waste disposal: calcium gluconate and calcium isosaccharinate Acta Crystallographica Section B, 2018, 74 |
2108294 | CIF | C13 H11 N3 O2 | P 1 21/c 1 | 8.4553; 10.1812; 13.408 90; 98.646; 90 | 1141.1 | Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane Acta Crystallographica Section B, 2018, 74 |
2108295 | CIF | C13 H13 N3 O3 | P b c a | 7.0488; 12.15; 28.649 90; 90; 90 | 2453.6 | Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane Acta Crystallographica Section B, 2018, 74 |
2108296 | CIF Paper | C13 H10 I N3 O | P -1 | 10.0223; 11.1984; 12.4505 109.836; 101.25; 97.494 | 1259.58 | Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane Acta Crystallographica Section B, 2018, 74 |
2108297 | CIF | C15 H11 I N4 | I 41 | 15.0197; 15.0197; 12.8791 90; 90; 90 | 2905.41 | Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane Acta Crystallographica Section B, 2018, 74 |
2108298 | CIF | C15 H11 Br N4 | P 1 21/c 1 | 14.8761; 4.0269; 23.183 90; 105.81; 90 | 1336.23 | Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane Acta Crystallographica Section B, 2018, 74 |
2108299 | CIF | C16 H14 Cl2 N4 O | P 1 21/c 1 | 9.51859; 15.70955; 21.6869 90; 98.0651; 90 | 3210.83 | Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane Acta Crystallographica Section B, 2018, 74 |
Back to the search form
Your own data is not in the COD? Deposit it, thanks!