Information card for entry 2105545

Structure parameters

• Chemical name: (R)-1,1-bis(4-tert-butylphenyl)-2-phenylethan-1,2-diol dimethylformamide 1:1 complex
• Formula: C31 H41 N O3
• Calculated formula: C33 H47 N O3
• 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: 24.811 ± 0.002 Å
• b: 6.0739 ± 0.0002 Å
• c: 18.8645 ± 0.001 Å
• α: 90°
• β: 98.1 ± 0.006°
• γ: 90°
• Cell volume: 2814.5 ± 0.3 ų
• Cell temperature: 250 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: 0.117
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections: 0.142
• Weighted residual factors for significantly intense reflections: 0.101
• Goodness-of-fit parameter for all reflections: 0.949
• Goodness-of-fit parameter for significantly intense reflections: 0.9
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No