Information card for entry 7121745

Structure parameters

• Common name: 4-aminobenzonitrile
• Chemical name: 4-aminobenzonitrile
• Formula: C7 H6 N2
• Calculated formula: C7 H6 N2
• Title of publication: Reversible thermosalience of 4-aminobenzonitrile.
• Authors of publication: Alimi, Lukman O.; van Heerden, Dewald P.; Lama, Prem; Smith, Vincent J.; Barbour, Leonard J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 48
• Pages of publication: 6208 - 6211
• a: 7.3455 ± 0.0019 Å
• b: 5.7043 ± 0.0015 Å
• c: 15.878 ± 0.004 Å
• α: 90°
• β: 113.224 ± 0.006°
• γ: 90°
• Cell volume: 611.4 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No