Information card for entry 2014075

Structure parameters

• Common name: 1-isocyano-4-nitrobenzene
• Chemical name: p-Nitrophenyl isocyanide
• Formula: C7 H4 N2 O2
• Calculated formula: C7 H4 N2 O2
• SMILES: N(=O)(=O)c1ccc([N]#[C])cc1
• Title of publication: <i>p</i>-Nitrophenyl isocyanide
• Authors of publication: Zeller, Matthias; Hunter, Allen D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o415 - o417
• a: 5.0127 ± 0.0008 Å
• b: 6.032 ± 0.0009 Å
• c: 21.79 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 658.86 ± 0.17 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes