Information card for entry 7102159

Structure parameters

• Common name: 1-((4-pyridyl)methyl)-2-methylbenzimidazole, PhC(CN)(=NOH) Me5-PhCOOH
• Chemical name: 1-[(4-pyridyl)methyl]-2-methylbenzimidazole, PhC(CN)(=NOH) Me5-PhCOOH
• Formula: C34 H35 N5 O3
• Calculated formula: C34 H35 N5 O3
• SMILES: n1(c(nc2ccccc12)C)Cc1ccncc1.c1(ccccc1)/C(=N/O)C#N.c1(c(c(c(c(c1C)C)C)C)C)C(=O)O
• 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: 5.7988 ± 0.001 Å
• b: 31.336 ± 0.005 Å
• c: 8.4715 ± 0.0013 Å
• α: 90°
• β: 106.377 ± 0.007°
• γ: 90°
• Cell volume: 1476.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No