Information card for entry 7246383

Structure parameters

• Common name: 2DMT/p-cresol
• Chemical name: (R,R)-(-)-2,3-dimethoxy-1,1,4,4-tetraphenylbutane-1,4-diol
• Formula: C67 H68 O9
• Calculated formula: C67 H68 O9
• Title of publication: An investigation of the selectivity behaviour of host compound (R,R)-(−)-2,3-dimethoxy-1,1,4,4-tetraphenylbutane-1,4-diol in mixed cresols
• Authors of publication: Barton, Benita; Pohl, Pieter L.; Hosten, Eric C.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 1731 - 1739
• a: 17.3436 ± 0.0012 Å
• b: 12.0126 ± 0.0008 Å
• c: 14.0767 ± 0.001 Å
• α: 90°
• β: 110.152 ± 0.003°
• γ: 90°
• Cell volume: 2753.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No