Information card for entry 2011028

Structure parameters

• Formula: C9 H12 N4
• Calculated formula: C9 H12 N4
• SMILES: N(CCC#N)(CCC#N)CCC#N
• Title of publication: Tris(2-cyanoethyl)amine
• Authors of publication: Xu, An-Wu; Cai, Yue-Peng; Su, Cheng-Yong; Liu, Hong-Ke
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: e262 - e262
• a: 8.1341 ± 0.0012 Å
• b: 13.4171 ± 0.0019 Å
• c: 9.2291 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1007.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes