Information card for entry 8107621

Structure parameters

• Formula: C12 H14 N2
• Calculated formula: C12 H14 N2
• SMILES: CC1(C)CC(=C(C#N)C#N)C=C(C1)C
• Title of publication: Crystal structure of 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)malononitrile, C12H14N2
• Authors of publication: Liu, Yingfan; Wang, Mengfei
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 5
• Pages of publication: 995 - 997
• a: 10.1629 ± 0.0001 Å
• b: 8.258 ± 0.0001 Å
• c: 13.4328 ± 0.0002 Å
• α: 90°
• β: 95.91 ± 0.001°
• γ: 90°
• Cell volume: 1121.36 ± 0.02 ų
• Cell temperature: 293.88 ± 0.1 K
• Ambient diffraction temperature: 293.88 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No