Information card for entry 7200206

Structure parameters

• Common name: Compound X
• Chemical name: 4-benzylaniline hydrochloride
• Formula: C13 H14 Cl N
• Calculated formula: C13 H14 Cl N
• SMILES: C(c1ccc(cc1)[NH3+])c1ccccc1.[Cl-]
• 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: 5.5504 ± 0.0002 Å
• b: 22.093 ± 0.0008 Å
• c: 9.7906 ± 0.0004 Å
• α: 90°
• β: 106.436°
• γ: 90°
• Cell volume: 1151.51 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No