Information card for entry 4505072

Structure parameters

• Chemical name: (4-(4-aminobenzyl)aniline).(4-(4-hydroxyphenylsulfanyl)phenol)
• Formula: C25 H24 N2 O2 S
• Calculated formula: C25 H24 N2 O2 S
• SMILES: Oc1ccc(cc1)Sc1ccc(cc1)O.Nc1ccc(cc1)Cc1ccc(cc1)N
• Title of publication: Dianiline-Diphenol Molecular Complexes Based on Supraminol Recognition
• Authors of publication: Vangala, Venu R.; Mondal, Raju; Broder, Charlotte K.; Howard, Judith A. K.; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 99
• a: 11.2547 ± 0.0011 Å
• b: 10.1129 ± 0.0009 Å
• c: 19.9982 ± 0.0017 Å
• α: 90°
• β: 103.654 ± 0.005°
• γ: 90°
• Cell volume: 2211.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1215
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No