Information card for entry 2231875

Structure parameters

• Chemical name: 2,2'-(1,3-Diazinane-1,3-diyl)diacetonitrile
• Formula: C8 H12 N4
• Calculated formula: C8 H12 N4
• SMILES: N1(CN(CCC1)CC#N)CC#N
• Title of publication: 2,2'-(1,3-Diazinane-1,3-diyl)diacetonitrile: a second monoclinic polymorph
• Authors of publication: Rivera, Augusto; Maldonado, Mauricio; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2734
• a: 11.13 ± 0.0006 Å
• b: 6.3501 ± 0.0003 Å
• c: 13.1373 ± 0.0007 Å
• α: 90°
• β: 102.066 ± 0.006°
• γ: 90°
• Cell volume: 907.99 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0649
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes