Information card for entry 4512780

Structure parameters

• Common name: 1-oc-2D-115K
• Chemical name: 1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane, 2-methylphenol
• Formula: C44 H44 O6
• Calculated formula: C44 H43.552 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: 10.0427 ± 0.0002 Å
• b: 9.9362 ± 0.0002 Å
• c: 17.0473 ± 0.0003 Å
• α: 90°
• β: 89.858 ± 0.002°
• γ: 90°
• Cell volume: 1701.08 ± 0.06 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No