Information card for entry 7250028

Structure parameters

• Chemical name: (4R,5R)-Bis(diphenyldioxymethyl)-2-spiro-1'-cyclohexane-1,3-dioxane
• Formula: C39 H39 N O4
• Calculated formula: C39 H39 N O4
• Title of publication: Extremely effective separations of pyridine/picoline mixtures through supramolecular chemistry strategies employing (4R,5R)-bis(diphenylhydroxymethyl)-2-spiro-1′-cyclohexane-1,3-dioxolane as the host compound
• Authors of publication: Recchia, Daniella L.; Barton, Benita; Hosten, Eric C.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 1960 - 1976
• a: 9.6215 ± 0.0004 Å
• b: 10.7098 ± 0.0004 Å
• c: 29.8886 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3079.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No