Information card for entry 4504865

Structure parameters

• Chemical name: 3-[(2-methylbenzimidazol-1-yl)methyl]PhCOOH,(4-NO2PhCOOH)2
• Formula: C30 H25 N5 O9
• Calculated formula: C30 H25 N5 O9
• SMILES: n1(c(nc2ccccc12)C)Cc1cc(ccc1)C(=O)N.c1(C(=O)O)ccc(N(=O)=O)cc1.c1(C(=O)O)ccc(N(=O)=O)cc1
• Title of publication: Syntheses and Crystal Structures of Versatile Supramolecular Reagents Based upon [(Benzimidazol-1-yl)methyl]-benzamides
• Authors of publication: Aakeröy, Christer B.; Desper, John; Urbina, Joaquin F.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1283
• a: 7.5292 ± 0.0005 Å
• b: 11.098 ± 0.0008 Å
• c: 17.2512 ± 0.0011 Å
• α: 81.865 ± 0.004°
• β: 77.854 ± 0.003°
• γ: 74.581 ± 0.004°
• Cell volume: 1352.89 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1211
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No