Information card for entry 4504860

Structure parameters

• Chemical name: 3-[(benzimidazol-1-yl)methyl]benzamide
• Formula: C15 H13 N3 O
• Calculated formula: C15 H13 N3 O
• SMILES: n1(cnc2ccccc12)Cc1cc(ccc1)C(=O)N
• 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: 9.2133 ± 0.0011 Å
• b: 11.6848 ± 0.0013 Å
• c: 12.1071 ± 0.0015 Å
• α: 104.058 ± 0.009°
• β: 98.623 ± 0.008°
• γ: 94.9 ± 0.007°
• Cell volume: 1239.9 ± 0.3 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: 0.0894
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No