Information card for entry 7210432

Structure parameters

• Chemical name: KEPCY17 4-HO-PhC(CN)=NOH, [1-(4-pyridylmethyl)-5,6-dimethylbenzimidazole]2
• Formula: C38 H36 N8 O2
• Calculated formula: C38 H36 N8 O2
• SMILES: n1(cnc2cc(c(cc12)C)C)Cc1ccncc1.n1(cnc2cc(c(cc12)C)C)Cc1ccncc1.c1(ccc(O)cc1)/C(=N/O)C#N
• Title of publication: Competing hydrogen-bond donors: phenols vs. cyanooximes
• Authors of publication: Aakeröy, Christer B.; Epa, Kanishka N.; Forbes, Safiyyah; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 30
• Pages of publication: 5946
• a: 6.178 ± 0.0003 Å
• b: 16.1233 ± 0.0009 Å
• c: 16.2481 ± 0.0009 Å
• α: 85.088 ± 0.002°
• β: 87.986 ± 0.003°
• γ: 81.153 ± 0.002°
• Cell volume: 1592.94 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No