Information card for entry 2105546

Structure parameters

• Chemical name: (R)-1,1-bis(4-tert-butylphenyl)-2-(4-methylphenyl)ethan-1,2-diol dimethylformamide 1:1 complex
• Formula: C32 H43 N O3
• Calculated formula: C32 H43 N O3
• SMILES: Cc1ccc(cc1)[C@H](C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)O)O.O=CN(C)C
• Title of publication: Temperature-Dependent Phase Transitions in Two Crystalline Host‒Guest Complexes Derived from Mandelic Acid
• Authors of publication: Hager, O.; Foces-Foces, C.; Llamas-Saiz, A. L.; Weber, E.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 82 - 93
• a: 24.446 ± 0.004 Å
• b: 5.9519 ± 0.0006 Å
• c: 20.461 ± 0.004 Å
• α: 90°
• β: 101.954 ± 0.012°
• γ: 90°
• Cell volume: 2912.5 ± 0.8 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.063
• Goodness-of-fit parameter for all reflections: 1.029
• Goodness-of-fit parameter for significantly intense reflections: 1.023
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No