Information card for entry 2226025

Structure parameters

• Chemical name: 3-[2-(4,4-Dimethyl-2,6-dioxocyclohexylidene)hydrazinyl]benzonitrile
• Formula: C15 H15 N3 O2
• Calculated formula: C15 H15 N3 O2
• SMILES: C1(=N\Nc2cc(ccc2)C#N)/C(=O)CC(CC1=O)(C)C
• Title of publication: 3-[2-(4,4-Dimethyl-2,6-dioxocyclohexylidene)hydrazinyl]benzonitrile
• Authors of publication: Çolak, Naki; Aksakal, Didem; Andaç, Ömer; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1165 - o1166
• a: 12.9496 ± 0.0008 Å
• b: 8.6028 ± 0.0006 Å
• c: 24.324 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2709.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1013
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes