Information card for entry 2013980

Structure parameters

• Chemical name: p-decylphenyl isocyanide
• Formula: C17 H25 N
• Calculated formula: C17 H25 N
• SMILES: CCCCCCCCCCc1ccc(cc1)[N]#[C]
• Title of publication: <i>p</i>-Decylphenyl isocyanide and <i>p</i>-decylbenzonitrile: isomorphous isonitrile/nitrile isomers
• Authors of publication: Britton, Doyle; Sowa Jr, John R.; Mann, Kent R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o418 - o420
• a: 4.6642 ± 0.0012 Å
• b: 7.831 ± 0.002 Å
• c: 20.607 ± 0.005 Å
• α: 90°
• β: 91.13 ± 0.01°
• γ: 90°
• Cell volume: 752.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes