Information card for entry 4505073

Structure parameters

• Chemical name: (4-(4-hydroxybenzyl)phenol).(4-(4-aminophenylsulfanyl)aniline)
• Formula: C25 H24 N2 O2 S
• Calculated formula: C25 H24 N2 O2 S
• SMILES: Oc1ccc(cc1)Cc1ccc(O)cc1.Nc1ccc(cc1)Sc1ccc(N)cc1
• 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: 5.2528 ± 0.0001 Å
• b: 42.3571 ± 0.0006 Å
• c: 9.4214 ± 0.0001 Å
• α: 90°
• β: 94.801 ± 0.001°
• γ: 90°
• Cell volume: 2088.84 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No