Information card for entry 7200260

Structure parameters

• Common name: MS 512 1-(4-pyridylmethyl)-5,6-Me2benzimidazole, 4-F- PhC(CN)(NOH)
• Chemical name: MS 512 1-(4-pyridylmethyl)-5,6-Me2benzimidazole, 4-F-PhC(CN)(NOH)
• Formula: C23 H20 F N5 O
• Calculated formula: C23 H20 F N5 O
• SMILES: n1(cnc2cc(c(cc12)C)C)Cc1ccncc1.c1(ccc(F)cc1)/C(=N/O)C#N
• Title of publication: Cyanooximes as effective and selective co-crystallizing agents
• Authors of publication: Aakeröy, Christer B.; Salmon, Debra J.; Smith, Michelle M.; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 439 - 443
• a: 16.1659 ± 0.0012 Å
• b: 6.4146 ± 0.0005 Å
• c: 21.0074 ± 0.0016 Å
• α: 90°
• β: 105.945 ± 0.005°
• γ: 90°
• Cell volume: 2094.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1597
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No