Information card for entry 4504864

Structure parameters

• Chemical name: 3-[(benzimidazol-1-yl)methyl]benzamide, 4-nitrobenzoic acid
• Formula: C22 H18 N4 O5
• Calculated formula: C22 H18 N4 O5
• SMILES: n1(cnc2ccccc12)Cc1cc(ccc1)C(=O)N.c1(ccc(N(=O)=O)cc1)C(=O)O
• 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: 7.5178 ± 0.0009 Å
• b: 9.185 ± 0.0011 Å
• c: 15.085 ± 0.0015 Å
• α: 105.516 ± 0.006°
• β: 100.6 ± 0.007°
• γ: 100.339 ± 0.008°
• Cell volume: 957.4 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No