Information card for entry 2235045

Structure parameters

• Common name: 1,4-bis(cyanomethyl)piperazine
• Chemical name: 2,2'-(Piperazine-1,4-diyl)diacetonitrile
• Formula: C8 H12 N4
• Calculated formula: C8 H12 N4
• SMILES: N#CCN1CCN(CC1)CC#N
• Title of publication: 2,2'-(Piperazine-1,4-diyl)diacetonitrile
• Authors of publication: Gao, Wei; Yang, Jing; Wang, Xin-Ling; Zhou, Ning; Wu, Xue-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1798
• a: 6.3452 ± 0.0013 Å
• b: 6.6731 ± 0.0013 Å
• c: 11.077 ± 0.002 Å
• α: 90°
• β: 95.61 ± 0.03°
• γ: 90°
• Cell volume: 466.78 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes