Information card for entry 2020685

Structure parameters

• Common name: N-Benzyl-4-iodobenzimidazole
• Chemical name: 1-Benzyl-4-iodo-1<i>H</i>-benzimidazole
• Formula: C10 H9 I N2
• Calculated formula: C10 H9 I N2
• SMILES: Ic1ncn(c1)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: 8.4574 ± 0.0005 Å
• b: 6.1526 ± 0.0003 Å
• c: 19.4261 ± 0.001 Å
• α: 90°
• β: 96.362 ± 0.001°
• γ: 90°
• Cell volume: 1004.61 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0172
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.0367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes