Information card for entry 2230810

Structure parameters

• Chemical name: cyclohexane-1,1-dicarbonitrile
• Formula: C8 H10 N2
• Calculated formula: C8 H10 N2
• SMILES: N#CC1(CCCCC1)C#N
• Title of publication: Second monoclinic modification of cyclohexane-1,1-dicarbonitrile
• Authors of publication: Sadikhova, Nurlana D.; Khalilov, Ali. N.; Gurbanov, Atash V.; Brito, Iván
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1801
• a: 8.93 ± 0.0005 Å
• b: 8.3656 ± 0.0005 Å
• c: 9.8725 ± 0.0006 Å
• α: 90°
• β: 92.662 ± 0.001°
• γ: 90°
• Cell volume: 736.73 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes