Information card for entry 4512791

Structure parameters

• Common name: 1-oc-1D-120K
• Chemical name: 1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane, 2-methylphenol
• Formula: C44 H44 O6
• Calculated formula: C43.104 H42.976 O5.872
• 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: 10.0301 ± 0.001 Å
• b: 10.2569 ± 0.0012 Å
• c: 10.8246 ± 0.0017 Å
• α: 112.504 ± 0.013°
• β: 117.532 ± 0.013°
• γ: 95.44 ± 0.009°
• Cell volume: 860.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No