Information card for entry 4512785

Structure parameters

• Common name: 1-oc-2D-298K
• Chemical name: 1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane, 2-methylphenol
• Formula: C44 H44 O6
• Calculated formula: C44 H43.374 O6
• Title of publication: Modulation of Thermal Expansion by Guests and Polymorphism in a Hydrogen Bonded Host
• Authors of publication: Saraswatula, Viswanadha G.; Saha, Binoy K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 593
• a: 10.1086 ± 0.0003 Å
• b: 10.0637 ± 0.0003 Å
• c: 17.1197 ± 0.0006 Å
• α: 90°
• β: 90.023 ± 0.004°
• γ: 90°
• Cell volume: 1741.59 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No