Information card for entry 7102158

Structure parameters

• Common name: 621 4-carboxy-PhC(CN)=NOH, 1-((4-pyridyl)methyl)-5,6-Me2- benzimidazole
• Chemical name: 621 4-carboxy-PhC(CN)=NOH, 1-[(4-pyridyl)methyl]-5,6-Me2-benzimidazole
• Formula: C24 H21 N5 O3
• Calculated formula: C24 H21 N5 O3
• SMILES: n1(cnc2cc(c(cc12)C)C)Cc1ccncc1.c1(C(=O)O)ccc(cc1)C(=N\O)\C#N
• 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: 11.0553 ± 0.0013 Å
• b: 7.3121 ± 0.0009 Å
• c: 13.2662 ± 0.0017 Å
• α: 90°
• β: 94.693 ± 0.007°
• γ: 90°
• Cell volume: 1068.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No