Information card for entry 2007747

Structure parameters

• Chemical name: 4-Acetyl-4-methyl-heptanedinitrile
• Formula: C10 H14 N2 O
• Calculated formula: C10 H14 N2 O
• SMILES: CC(=O)C(CCC#N)(CCC#N)C
• Title of publication: 4-Acetyl-4-methylheptanedinitrile at 173K
• Authors of publication: Bolte, Michael; Pfizer, José; Weigand, Barbara-Sylvia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1461 - 1462
• a: 8.279 ± 0.0001 Å
• b: 13.2031 ± 0.0001 Å
• c: 9.6525 ± 0.0001 Å
• α: 90°
• β: 102.852 ± 0.001°
• γ: 90°
• Cell volume: 1028.67 ± 0.019 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.044
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections: 1.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No