Information card for entry 4114398

Structure parameters

• Chemical name: 4-(4-aminophenoxy)phenol
• Formula: C12 H11 N O2
• Calculated formula: C12 H11 N O2
• SMILES: O(c1ccc(N)cc1)c1ccc(O)cc1
• 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: 22.4911 ± 0.0011 Å
• b: 5.4647 ± 0.0002 Å
• c: 8.0466 ± 0.0004 Å
• α: 90°
• β: 95.674 ± 0.002°
• γ: 90°
• Cell volume: 984.14 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No