Information card for entry 4113910

Structure parameters

• Formula: C74 H82 Cl4 N16 O12
• Calculated formula: C74 H82 Cl4 N16 O12
• SMILES: C(=O)(CCC(=O)O)O.Clc1c([C@@]2(O[C@@H](COc3ccc(N4CCN(c5ccc(N6C(=O)N([C@H](C)CC)C=N6)cc5)CC4)cc3)CO2)Cn2ncnc2)ccc(c1)Cl.CC[C@H](C)N1C=NN(C1=O)c1ccc(N2CCN(CC2)c2ccc(OC[C@H]3O[C@@](OC3)(c3ccc(cc3Cl)Cl)Cn3ncnc3)cc2)cc1
• Title of publication: Crystal Engineering of Novel Cocrystals of a Triazole Drug with 1,4-Dicarboxylic Acids
• Authors of publication: Julius F. Remenar; Sherry L. Morissette; Matthew L. Peterson; Brian Moulton; J. Michael MacPhee; Héctor R. Guzmán; Örn Almarsson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 8456 - 8457
• a: 30.145 ± 0.004 Å
• b: 5.7435 ± 0.0007 Å
• c: 21.58 ± 0.003 Å
• α: 90°
• β: 105.133 ± 0.002°
• γ: 90°
• Cell volume: 3606.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2169
• Weighted residual factors for all reflections included in the refinement: 0.2489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No