Information card for entry 7102161

Structure parameters

• Common name: 442 1-((4-pyridyl)methyl)-5,6-dimethylbenzimidazole, 4- bromoPhC(CN)(=NOH)
• Chemical name: 442 1-[(4-pyridyl)methyl]-5,6-dimethylbenzimidazole, 4-bromoPhC(CN)(=NOH)
• Formula: C23 H20 Br N5 O
• Calculated formula: C23 H20 Br N5 O
• SMILES: Brc1ccc(cc1)/C(=N/O)C#N.n1(cnc2cc(c(cc12)C)C)Cc1cnccc1
• Title of publication: Constructing, deconstructing, and reconstructing ternary supermolecules.
• Authors of publication: Aakeröy, Christer B; Desper, John; Smith, Michelle M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 38
• Pages of publication: 3936 - 3938
• a: 15.951 ± 0.0015 Å
• b: 5.9914 ± 0.0006 Å
• c: 23.071 ± 0.002 Å
• α: 90°
• β: 103.494 ± 0.004°
• γ: 90°
• Cell volume: 2144 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No