Information card for entry 2236827

Structure parameters

• Chemical name: 2,2'-[1,2-Phenylenebis(azanediyl)]diacetonitrile
• Formula: C10 H10 N4
• Calculated formula: C10 H10 N4
• SMILES: N(c1c(NCC#N)cccc1)CC#N
• Title of publication: 2,2'-[1,2-Phenylenebis(azanediyl)]diacetonitrile
• Authors of publication: Rivera, Augusto; Jiménez-Cruz, Leonardo; Maldonado, Mauricio; Kučeráková, Monika; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3429
• a: 7.6404 ± 0.0003 Å
• b: 15.1703 ± 0.0007 Å
• c: 15.9168 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1844.87 ± 0.14 ų
• Cell temperature: 120 ± 0.14 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.55
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes