Information card for entry 7210433

Structure parameters

• Formula: C23 H19 N5 O2
• Calculated formula: C23 H19 N5 O2
• SMILES: n1(c(ncc1)c1ccccc1)Cc1cnccc1.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: 12.1479 ± 0.0008 Å
• b: 12.4551 ± 0.0009 Å
• c: 13.6598 ± 0.001 Å
• α: 90°
• β: 105.563 ± 0.003°
• γ: 90°
• Cell volume: 1991 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0936
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No