Crystallography Open Database
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COD ID  |
Links | Formula  |
Space group |
Cell parameters | Cell volume |
Bibliography |
|---|---|---|---|---|---|---|
| 1100120 | CIF | C2 Ba2 Co F2 O6 | P b c a | 6.6226; 11.494; 9.021 90; 90; 90 | 686.68 | Ben Ali, A.; Maisonneuve, V.; Kodjikian, S.; Smiri, L. S.; Leblanc, M. Synthesis, crystal structure and magnetic properties of a new fluoride carbonate Ba~2~Co(CO~3~)~2~F~2~ Solid State Sciences, 2002, 4, 503-506 |
| 1100121 | CIF | C Ba F2 Mn O3 | P 63/m | 4.912; 4.912; 9.919 90; 90; 120 | 207.26 | Ben Ali, A.; Maisonneuve, V.; Smiri, L.S.; Leblanc, M. Synthesis and crystal structure of Ba Zn (C O3) F2; revision of the structure of Ba Mn (C O3) F2 Solid State Sciences, 2002, 4, 891-894 |
| 1100122 | CIF | C Ba F2 O3 Zn | P 63/m | 4.8523; 4.8523; 9.854 90; 90; 120 | 200.93 | Ben Ali, A.; Maisonneuve, V.; Smiri, L.S.; Leblanc, M. Synthesis and crystal structure of Ba Zn (C O3) F2; revision of the structure of Ba Mn (C O3) F2 Solid State Sciences, 2002, 4, 891-894 |
| 1100127 | CIF | C2 F Na2 O6 Yb | C 1 2/c 1 | 17.44; 6.1003; 11.2366 90; 95.64; 90 | 1189.67 | Ben Ali, A.; Maisonneuve, V.; Leblanc, M. Phase stability regions in the (Na2 C O3) - (Yb F3) - (H2 O) system at 190 C. Crystal structures of two new fluoride carbonates, Na2 Yb (C O3)2 F and Na3 Yb (C O3)2 F2 Solid State Sciences, 2002, 4, 1367-1375 |
| 1100128 | CIF | C2 F2 Na3 O6 Yb | C 1 c 1 | 7.127; 29.816; 6.928 90; 112.56; 90 | 1359.54 | Ben Ali, A.; Maisonneuve, V.; Leblanc, M. Phase stability regions in the (Na2 C O3) - (Yb F3) - (H2 O) system at 190 C. Crystal structures of two new fluoride carbonates, Na2 Yb (C O3)2 F and Na3 Yb (C O3)2 F2 Solid State Sciences, 2002, 4, 1367-1375 |
| 1100644 | CIF | C30 H40 Cl2 N2 O6 Zn2 | P -1 | 8.6024; 10.1643; 10.2254 86.61; 79.601; 69.707 | 824.81 | Boche, Gernot; Bosold, Ferdinand; Hermann, Holger; Marsch, Michael; Harms, Klaus; Lohrenz, J. C. W. Crystal Structure of [2-ZnCl-benzoxazole·2 THF]~2~: The Remarkable Difference between 2-ZnHal- and 2-Li-oxazoles Chemistry - A European Journal, 1998, 4, 814-817 |
| 1101061 | CIF | C36 H32 Ag2 N26 O14 Pt2 | C 1 2/c 1 | 25.778; 13.521; 13.315 90; 98.06; 90 | 4595 | Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; René Faure Structure of a tetranuclear heterometallic Ag(I)-Pt(II) complex with a triazolopyrimidine derivative. Inorganic Chemistry Communications, 2001, 4, 254-256 |
| 1505170 | CIF | C40 H38 N8 O4 | P 1 21/n 1 | 5.6367; 32.91; 9.4476 90; 102.342; 90 | 1712.1 | Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John Cocrystal or Salt: Does It Really Matter? Molecular Pharmaceutics, 2007, 4, 317 |
| 1505171 | CIF | C15 H11 F2 N3 O2 | P 1 21/n 1 | 7.1555; 17.958; 10.9686 90; 101.301; 90 | 1382.1 | Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John Cocrystal or Salt: Does It Really Matter? Molecular Pharmaceutics, 2007, 4, 317 |
| 1505172 | CIF | C32 H39 N3 O4 | P -1 | 8.8864; 11.9875; 13.7015 99.38; 93.191; 107.556 | 1364.42 | Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John Cocrystal or Salt: Does It Really Matter? Molecular Pharmaceutics, 2007, 4, 317 |
| 1505173 | CIF | C32 H24 N8 O12 | P -1 | 9.7657; 11.7691; 14.0803 86.227; 74.163; 86.202 | 1551.53 | Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John Cocrystal or Salt: Does It Really Matter? Molecular Pharmaceutics, 2007, 4, 317 |
| 1505174 | CIF | C13 H16 N4 O4 | P 1 21/m 1 | 8.7478; 6.5361; 12.5842 90; 107.296; 90 | 686.98 | Childs, Scott L.; Stahly, G. Patrick; Park, Aeri The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State Molecular Pharmaceutics, 2007, 4, 323 |
| 1505175 | CIF | C14 H15 N4 O5 | P 1 21/n 1 | 6.9183; 25.9086; 7.9749 90; 104.754; 90 | 1382.32 | Childs, Scott L.; Stahly, G. Patrick; Park, Aeri The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State Molecular Pharmaceutics, 2007, 4, 323 |
| 1505176 | CIF | C18 H16 N4 O5 | P 1 21/c 1 | 11.814; 31.707; 8.92 90; 98.072; 90 | 3308.2 | Childs, Scott L.; Stahly, G. Patrick; Park, Aeri The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State Molecular Pharmaceutics, 2007, 4, 323 |
| 1505177 | CIF | C14 H14 N4 O5 | P 1 21/c 1 | 7.1201; 7.928; 24.763 90; 91.66; 90 | 1397.2 | Childs, Scott L.; Stahly, G. Patrick; Park, Aeri The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State Molecular Pharmaceutics, 2007, 4, 323 |
| 1505178 | CIF | C15 H17 N5 O4 | P 1 21/n 1 | 8.7337; 15.3838; 11.5271 90; 99.256; 90 | 1528.59 | Childs, Scott L.; Stahly, G. Patrick; Park, Aeri The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State Molecular Pharmaceutics, 2007, 4, 323 |
| 1505179 | CIF | C8 H12 N5 O2 | P 1 21/c 1 | 8.7804; 6.5989; 16.0041 90; 102.292; 90 | 906.04 | Childs, Scott L.; Stahly, G. Patrick; Park, Aeri The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State Molecular Pharmaceutics, 2007, 4, 323 |
| 1505180 | CIF | C16 H26 N10 O5 | P -1 | 8.3936; 10.2277; 11.8295 78.839; 77.795; 81.075 | 966.87 | Childs, Scott L.; Stahly, G. Patrick; Park, Aeri The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State Molecular Pharmaceutics, 2007, 4, 323 |
| 1505181 | CIF | C17 H13 F3 N2 O6 | P 1 21/c 1 | 8.1434; 20.7559; 10.6511 90; 110.276; 90 | 1688.73 | Childs, Scott L.; Stahly, G. Patrick; Park, Aeri The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State Molecular Pharmaceutics, 2007, 4, 323 |
| 1505182 | CIF | C19 H18 N4 O5 | P 1 21/n 1 | 7.6063; 14.042; 16.327 90; 94.03; 90 | 1739.5 | Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; Borchardt, Thomas B.; MacGillivray, Leonard R.; Zhang, Geoff G. Z. Co-Crystals of Caffeine and Hydroxy-2-naphthoic Acids: Unusual Formation of the Carboxylic Acid Dimer in the Presence of a Heterosynthon Molecular Pharmaceutics, 2007, 4, 339 |
| 1505183 | CIF | C19 H18 N4 O5 | P 1 21/c 1 | 9.04; 24.42; 8.654 90; 117.015; 90 | 1702 | Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; Borchardt, Thomas B.; MacGillivray, Leonard R.; Zhang, Geoff G. Z. Co-Crystals of Caffeine and Hydroxy-2-naphthoic Acids: Unusual Formation of the Carboxylic Acid Dimer in the Presence of a Heterosynthon Molecular Pharmaceutics, 2007, 4, 339 |
| 1505184 | CIF | C19 H18 N4 O5 | P -1 | 8.029; 8.592; 13.996 106.475; 98.162; 104.904 | 870.3 | Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; Borchardt, Thomas B.; MacGillivray, Leonard R.; Zhang, Geoff G. Z. Co-Crystals of Caffeine and Hydroxy-2-naphthoic Acids: Unusual Formation of the Carboxylic Acid Dimer in the Presence of a Heterosynthon Molecular Pharmaceutics, 2007, 4, 339 |
| 1505185 | CIF | C13 H18 N4 O10 | P 1 21/c 1 | 17.9217; 6.1766; 15.3751 90; 105.212; 90 | 1642.32 | Karki, Shyam; Friščić, Tomislav; Jones, William; Motherwell, W. D. Samuel Screening for Pharmaceutical Cocrystal Hydrates via Neat and Liquid-Assisted Grinding Molecular Pharmaceutics, 2007, 4, 347 |
| 1505186 | CIF | C14 H18 N4 O9 | P -1 | 7.3874; 8.3967; 13.5053 91.333; 99.04; 99.588 | 814.72 | Karki, Shyam; Friščić, Tomislav; Jones, William; Motherwell, W. D. Samuel Screening for Pharmaceutical Cocrystal Hydrates via Neat and Liquid-Assisted Grinding Molecular Pharmaceutics, 2007, 4, 347 |
| 1505187 | CIF | C2 H5 O5.5 | P n m a | 11.231; 12.33; 6.9082 90; 90; 90 | 956.6 | Wenger, Mazal; Bernstein, Joel Cocrystal Design Gone Awry? A New Dimorphic Hydrate of Oxalic Acid Molecular Pharmaceutics, 2007, 4, 355 |
| 1505188 | CIF | C4 H9 O11 | P -1 | 6.337; 7.247; 10.571 94.345; 100.244; 97.674 | 471 | Wenger, Mazal; Bernstein, Joel Cocrystal Design Gone Awry? A New Dimorphic Hydrate of Oxalic Acid Molecular Pharmaceutics, 2007, 4, 355 |
| 1505189 | CIF | C26 H22 N4 O2 | P 1 21/c 1 | 13.223; 6.1971; 14.63 90; 113.661; 90 | 1098.1 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505190 | CIF | C19 H15 N3 O | C 1 2/c 1 | 18.715; 7.228; 23.208 90; 90.478; 90 | 3139 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505191 | CIF | C26 H20 N4 O2 | P 1 21/n 1 | 16.5421; 7.5056; 18.709 90; 106.763; 90 | 2224.2 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505192 | CIF | C24 H18 N4 O2 | P 1 21/c 1 | 20.866; 7.437; 6.7662 90; 98.142; 90 | 1039.4 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505193 | CIF | C18 H14 N2 O | P 1 21/c 1 | 9.906; 21.65; 7.59 90; 112.14; 90 | 1508 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505194 | CIF | C24 H18 N4 O2 | P 1 21/n 1 | 12.7871; 7.2838; 44.445 90; 90.895; 90 | 4139 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505195 | CIF | C18 H14 N2 O | C 1 2/c 1 | 26.217; 7.481; 19.41 90; 128.31; 90 | 2987 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505196 | CIF | C24 H18 N4 O2 | P -1 | 3.8483; 8.755; 14.364 96.647; 94.498; 95.474 | 476.5 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505197 | CIF | C26 H22 N4 O2 | P 1 21/c 1 | 11.195; 7.335; 13.53 90; 99.465; 90 | 1095.9 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505198 | CIF | C19 H15 N3 O | C 1 c 1 | 18.503; 7.5019; 21.971 90; 92.181; 90 | 3047.5 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505199 | CIF | C19 H15 N3 O | P -1 | 7.616; 10.003; 22.497 87.342; 81.024; 69.737 | 1588.1 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505200 | CIF | C26 H20 N4 O2 | P 1 21/c 1 | 14.66; 4.11; 18.29 90; 90.74; 90 | 1101.9 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505201 | CIF | C24 H18 N4 O2 | C 1 2/c 1 | 39.87; 7.586; 6.915 90; 91.972; 90 | 2090 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505202 | CIF | C24 H18 N6 O3 | P -1 | 7.889; 8.156; 19.673 83.866; 85.627; 63.512 | 1125.9 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505203 | CIF | C18 H14 N4 O2 | P -1 | 9.171; 9.941; 10.265 95.674; 94.987; 114.784 | 836.9 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505204 | CIF | C30 H24 F4 N4 O4 S | P -1 | 8.274; 10.172; 18.601 87.521; 78.256; 71.067 | 1449.4 | Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J. Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor Molecular Pharmaceutics, 2007, 4, 401 |
| 1505205 | CIF | C12 H10 N4 O5 | P 1 21/n 1 | 10.385; 7.2222; 16.3763 90; 93.686; 90 | 1225.72 | Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides Molecular Pharmaceutics, 2007, 4, 417 |
| 1505206 | CIF | C16 H18 N4 O5 | P -1 | 8.4083; 9.8893; 10.6761 73.201; 79.022; 74.182 | 811.64 | Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides Molecular Pharmaceutics, 2007, 4, 417 |
| 1505207 | CIF | C6 H6 N3 O4 | P 1 21/n 1 | 5.258; 6.478; 22.118 90; 95.795; 90 | 749.5 | Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides Molecular Pharmaceutics, 2007, 4, 417 |
| 1505208 | CIF | C24 H18 N4 O8 S2 | P 1 21/n 1 | 6.5207; 14.0377; 13.1232 90; 104.28; 90 | 1164.12 | Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides Molecular Pharmaceutics, 2007, 4, 417 |
| 1505209 | CIF | C13 H17 N3 O4 | P 1 21/c 1 | 7.2276; 19.5811; 9.9928 90; 98.136; 90 | 1399.99 | Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides Molecular Pharmaceutics, 2007, 4, 417 |
| 1505210 | CIF | C20 H26 N4 O5 | P 1 21/c 1 | 8.2106; 23.9166; 20.6318 90; 96.67; 90 | 4024 | Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides Molecular Pharmaceutics, 2007, 4, 417 |
| 1505211 | CIF | C24 H22 N4 O6 | P -1 | 5.692; 9.482; 10.751 69.893; 84.232; 84.969 | 541.2 | Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides Molecular Pharmaceutics, 2007, 4, 417 |
| 1505212 | CIF | C9 H11 N2 O4 | P -1 | 6.409; 7.372; 11.064 96.127; 97.22; 105.35 | 494.7 | Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides Molecular Pharmaceutics, 2007, 4, 417 |
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