Information card for entry 2232382

Structure parameters

• Chemical name: 1-(1-Adamantylmethyl)-1<i>H</i>-benzimidazole
• Formula: C18 H22 N2
• Calculated formula: C18 H22 N2
• SMILES: n1(cnc2ccccc12)CC12CC3CC(CC(C1)C3)C2
• Title of publication: 1-(1-Adamantylmethyl)-1<i>H</i>-benzimidazole
• Authors of publication: Černochová, Jarmila; Nečas, Marek; Kuřitka, Ivo; Vícha, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2906
• a: 22.0249 ± 0.0009 Å
• b: 6.4628 ± 0.0001 Å
• c: 22.2739 ± 0.0008 Å
• α: 90°
• β: 118.694 ± 0.005°
• γ: 90°
• Cell volume: 2781.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes