Information card for entry 2003426

Structure parameters

• Formula: C8 H10 N2
• Calculated formula: C8 H10 N2
• SMILES: N#CC1CCC(CC1)C#N
• Title of publication: Conformational Studies of <i>trans</i>-1,4-Substituted Cyclohexanes. I. <i>trans</i>-1,4-Cyclohexanedicarbonitrile
• Authors of publication: Echeverria, G.; Punte, G.; Rivero, B. E.; Barón, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 1020 - 1023
• a: 6.6946 ± 0.0002 Å
• b: 7.0268 ± 0.0001 Å
• c: 8.3216 ± 0.0004 Å
• α: 90°
• β: 107.21 ± 0.03°
• γ: 90°
• Cell volume: 373.93 ± 0.06 ų
• Cell temperature: 295 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 significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.039
• Goodness-of-fit parameter for significantly intense reflections: 2.19
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No