Information card for entry 4114386

Structure parameters

• Chemical name: 4-(4-aminobenzyl)phenol
• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: Oc1ccc(cc1)Cc1ccc(cc1)N
• Title of publication: Correspondence between Molecular Functionality and Crystal Structures. Supramolecular Chemistry of a Family of Homologated Aminophenols
• Authors of publication: Venu R. Vangala; Balakrishna R. Bhogala; Archan Dey; Gautam R. Desiraju; Charlotte K. Broder; Philip S. Smith; Raju Mondal; Judith A. K. Howard; Chick C. Wilson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14495 - 14509
• a: 5.918 ± 0.0012 Å
• b: 19.213 ± 0.004 Å
• c: 9.651 ± 0.0019 Å
• α: 90°
• β: 101.25 ± 0.03°
• γ: 90°
• Cell volume: 1076.3 ± 0.4 ų
• Cell temperature: 12 ± 1 K
• Ambient diffraction temperature: 12 ± 2 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: 0.0793
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No