Information card for entry 2005199

Structure parameters

• Chemical name: 2-cyano-3-phenylazo-2-butenal carbazidoethylester-imin
• Formula: C14 H15 N5 O2
• Calculated formula: C14 H15 N5 O2
• SMILES: O=C(OCC)N/N=C/C(=C(N=Nc1ccccc1)\C)C#N
• Title of publication: Ethyl 3-(2-Cyano-3-phenylazo-2-butenylidene)carbazoate at 122K
• Authors of publication: Flensburg, C.; Jensen, J.; Larsen, S.; Dehaen, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2093 - 2095
• a: 9.9456 ± 0.0009 Å
• b: 21.011 ± 0.001 Å
• c: 14.179 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2962.9 ± 0.4 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.0763
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for significantly intense reflections: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No