Information card for entry 7200205

Structure parameters

• Common name: Compound X
• Chemical name: 4-benzylaniline
• Formula: C13 H13 N
• Calculated formula: C13 H13 N
• SMILES: C(c1ccc(cc1)N)c1ccccc1
• Title of publication: A structural and spectroscopic investigation of the hydrochlorination of 4-benzylaniline: the interaction of anhydrous hydrogen chloride with chlorobenzene
• Authors of publication: Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Parker, Stewart F.; Lennon, David
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 288 - 297
• a: 9.5107 ± 0.0005 Å
• b: 11.0673 ± 0.0006 Å
• c: 10.0425 ± 0.0006 Å
• α: 90°
• β: 108.888 ± 0.002°
• γ: 90°
• Cell volume: 1000.13 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0809
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No