Information card for entry 2225586

Structure parameters

• Chemical name: (Methylenedinitrilo)tetraacetonitrile
• Formula: C9 H10 N6
• Calculated formula: C9 H10 N6
• SMILES: C(#N)CN(CC#N)CN(CC#N)CC#N
• Title of publication: (Methylenedinitrilo)tetraacetonitrile
• Authors of publication: Song, Xiang-Hua; Feng, Mei-Li; Wang, Kai; Li, Yu-Feng; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o785
• a: 6.743 ± 0.001 Å
• b: 15.984 ± 0.003 Å
• c: 10.61 ± 0.002 Å
• α: 90°
• β: 105.88 ± 0.03°
• γ: 90°
• Cell volume: 1099.9 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes