Information card for entry 2217520

Structure parameters

• Chemical name: 3,3'-(2-Oxocyclopentane-1,3-diyl)dipropanenitrile
• Formula: C11 H14 N2 O
• Calculated formula: C11 H14 N2 O
• SMILES: N#CCC[C@@H]1CC[C@H](C1=O)CCC#N.N#CCC[C@H]1CC[C@@H](C1=O)CCC#N
• Title of publication: 3,3'-(2-Oxocyclopentane-1,3-diyl)dipropanenitrile
• Authors of publication: Yi Deng; Yan-xue Chen; Zhi-lei Gao; Jin-hui Yang; Wei Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o391 - o391
• a: 18.261 ± 0.003 Å
• b: 7.8182 ± 0.001 Å
• c: 8.1943 ± 0.0011 Å
• α: 90°
• β: 111.51 ± 0.009°
• γ: 90°
• Cell volume: 1088.4 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0924
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes