Information card for entry 2229031

Structure parameters

• Chemical name: 2-{5,5-Dimethyl-3-[2-(pyridin-2-yl)ethenyl]cyclohex-2-enylidene}propanedinitrile
• Formula: C18 H17 N3
• Calculated formula: C18 H17 N3
• SMILES: n1ccccc1/C=C/C1=CC(=C(C#N)C#N)CC(C1)(C)C
• Title of publication: 2-{5,5-Dimethyl-3-[2-(pyridin-2-yl)ethenyl]cyclohex-2-enylidene}propanedinitrile
• Authors of publication: Chen, Liuqing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o453
• a: 8.491 ± 0.0017 Å
• b: 9.6516 ± 0.0019 Å
• c: 9.6532 ± 0.0019 Å
• α: 89.06 ± 0.03°
• β: 70.47 ± 0.03°
• γ: 87.02 ± 0.03°
• Cell volume: 744.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes