Information card for entry 1505170

Structure parameters

• Chemical name: {1[(1-benzimidazolyl)methyl]-4[(1-pyrazolyl)methyl]benzene}2, succinic acid
• Formula: C40 H38 N8 O4
• Calculated formula: C40 H38 N8 O4
• SMILES: c1ccc2c(c1)n(cn2)Cc1ccc(cc1)Cn1cccn1.c1ccc2c(c1)n(cn2)Cc1ccc(cc1)Cn1cccn1.OC(=O)CCC(=O)O
• Title of publication: Cocrystal or Salt: Does It Really Matter?
• Authors of publication: Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 317
• a: 5.6367 ± 0.0004 Å
• b: 32.91 ± 0.003 Å
• c: 9.4476 ± 0.0007 Å
• α: 90°
• β: 102.342 ± 0.006°
• γ: 90°
• Cell volume: 1712.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No