Information card for entry 4504862

Structure parameters

• Chemical name: 3-[(2-chlorobenzimidazol-1-yl)methyl]-benzamide
• Formula: C15 H12 Cl N3 O
• Calculated formula: C15 H12 Cl N3 O
• SMILES: Clc1n(c2c(n1)cccc2)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: 8.8067 ± 0.0007 Å
• b: 11.8803 ± 0.0012 Å
• c: 14.0856 ± 0.0015 Å
• α: 74.8 ± 0.004°
• β: 72.485 ± 0.005°
• γ: 68.786 ± 0.004°
• Cell volume: 1290.5 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No