Information card for entry 1505173

Structure parameters

• Chemical name: 1-[(1-benzimidazolyl)methyl]-3-[(1-pyrazolyl)methyl]benzene (3,5-diNO2PhCOOH)2
• Formula: C32 H24 N8 O12
• Calculated formula: C32 H24 N8 O12
• SMILES: n1(c[nH+]c2ccccc12)Cc1cc(ccc1)Cn1nccc1.c1(C(=O)O)cc(N(=O)=O)cc(N(=O)=O)c1.c1(N(=O)=O)cc(C(=O)[O-])cc(N(=O)=O)c1
• 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: 9.7657 ± 0.0006 Å
• b: 11.7691 ± 0.0007 Å
• c: 14.0803 ± 0.0009 Å
• α: 86.227 ± 0.001°
• β: 74.163 ± 0.001°
• γ: 86.202 ± 0.001°
• Cell volume: 1551.53 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No