Information card for entry 2202646

Structure parameters

• Common name: 1,4-diisonitrile-2,5-dimethylbenzene
• Chemical name: 1,4-diisonitrile-2,5-dimethylbenzene
• Formula: C10 H8 N2
• Calculated formula: C10 H8 N2
• SMILES: [C]#[N]c1cc(C)c(cc1C)[N]#[C]
• Title of publication: 1,4-Diisocyano-2,5-dimethylbenzene
• Authors of publication: Zeller, Matthias; Hunter, Allen D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1653 - o1654
• a: 3.9754 ± 0.0009 Å
• b: 9.263 ± 0.002 Å
• c: 11.591 ± 0.003 Å
• α: 90°
• β: 91.69 ± 0.004°
• γ: 90°
• Cell volume: 426.64 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes