Information card for entry 4504861

Structure parameters

• Chemical name: 4-[(2-methylbenzimidazol-1-yl)methyl]benzamide
• Formula: C16 H15 N3 O
• Calculated formula: C16 H15 N3 O
• SMILES: n1(c(nc2ccccc12)C)Cc1ccc(cc1)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: 9.9852 ± 0.0013 Å
• b: 15.912 ± 0.002 Å
• c: 8.368 ± 0.0013 Å
• α: 90°
• β: 93.48 ± 0.009°
• γ: 90°
• Cell volume: 1327.1 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1462
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No