Information card for entry 2020686

Structure parameters

• Common name: N-Benzyl-2-iodobenzimidazole
• Chemical name: 1-Benzyl-2-iodo-1<i>H</i>-benzimidazole
• Formula: C14 H11 I N2
• Calculated formula: C14 H11 I N2
• SMILES: Ic1n(c2c(n1)cccc2)Cc1ccccc1
• Title of publication: C—I···N and C—I···π halogen bonding in the structures of 1-benzyliodoimidazole derivatives
• Authors of publication: Nwachukwu, Chideraa I.; Bowling, Nathan P.; Bosch, Eric
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 2 - 8
• a: 6.4606 ± 0.0008 Å
• b: 8.2346 ± 0.001 Å
• c: 12.3451 ± 0.0014 Å
• α: 108.064 ± 0.001°
• β: 94.174 ± 0.002°
• γ: 95.366 ± 0.002°
• Cell volume: 618.05 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0159
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.0389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes