Information card for entry 2211048

Structure parameters

• Chemical name: 2-(2,6-Dimethyl-4H-pyran-4-ylidene)malononitrile
• Formula: C10 H8 N2 O
• Calculated formula: C10 H8 N2 O
• SMILES: O1C(=CC(C=C1C)=C(C#N)C#N)C
• Title of publication: 2-(2,6-Dimethyl-4<i>H</i>-pyran-4-ylidene)malononitrile
• Authors of publication: Xian-Shu Fu; Miao-Jun Zhou; Jun-Wei Sun; Dan-Dan Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4917 - o4918
• a: 7.249 ± 0.001 Å
• b: 7.871 ± 0.001 Å
• c: 9.035 ± 0.0015 Å
• α: 72.996 ± 0.008°
• β: 74.362 ± 0.008°
• γ: 68.159 ± 0.007°
• Cell volume: 450.02 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes