Information card for entry 2220632

Structure parameters

• Common name: 3,3-Bis(2-cyanoethyl)-2,4-pentanedione
• Chemical name: 4,4-Diacetylheptanedinitrile
• Formula: C11 H14 N2 O2
• Calculated formula: C11 H14 N2 O2
• SMILES: N#CCCC(C(=O)C)(C(=O)C)CCC#N
• Title of publication: 4,4-Diacetylheptanedinitrile
• Authors of publication: Wang, Guo-wei; Zhang, Jian; Zhuang, Ling-hua; Wu, Wen-yuan; Wang, Jin-tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o15
• a: 12.562 ± 0.003 Å
• b: 7.87 ± 0.0016 Å
• c: 10.941 ± 0.002 Å
• α: 90°
• β: 84.91 ± 0.03°
• γ: 90°
• Cell volume: 1077.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes