Information card for entry 7250031

Structure parameters

• Chemical name: (4R,5R)-Bis(diphenyldioxymethyl)-2-spiro-1'-cyclohexane-1,3-dioxane
• Formula: C40 H41 N O4
• Calculated formula: C40 H41 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: 9.5704 ± 0.0006 Å
• b: 9.8658 ± 0.0005 Å
• c: 17.3649 ± 0.001 Å
• α: 97.408 ± 0.002°
• β: 100.565 ± 0.002°
• γ: 90.588 ± 0.002°
• Cell volume: 1597.37 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No