Information card for entry 7210430

Structure parameters

• Chemical name: KE14PCY13 4-HO-PhC(CN)=NOH, 2,3,5,6-Me4-pyridine-1-oxide
• Formula: C16 H18 N4 O3
• Calculated formula: C16 H18 N4 O3
• SMILES: c1(ccc(O)cc1)C(=N\O)\C#N.n1(=O)c(c(nc(c1C)C)C)C
• 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: 15.4477 ± 0.0008 Å
• b: 15.7463 ± 0.0008 Å
• c: 6.4254 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1562.94 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No