Information card for entry 7210434

Structure parameters

• Chemical name: KEPC11 4-HO-PhC(CN)=NOH, 4,4'-bipyridyl-1-oxide
• Formula: C18 H14 N4 O3
• Calculated formula: C18 H14 N4 O3
• SMILES: c1(ccc(O)cc1)C(=N\O)\C#N.n1(=O)ccc(cc1)c1ccncc1
• 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: 5.5844 ± 0.0004 Å
• b: 12.341 ± 0.0009 Å
• c: 12.6218 ± 0.001 Å
• α: 69.286 ± 0.004°
• β: 89.334 ± 0.005°
• γ: 78.144 ± 0.005°
• Cell volume: 794.5 ± 0.11 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: 0.0561
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No