Information card for entry 4512777

Structure parameters

• Common name: 1-ph-195K
• Chemical name: 1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane.phenol
• Formula: C42 H49 O14
• Calculated formula: C42 H40 O6
• SMILES: Oc1ccc(C2(c3ccc(O)cc3)CCC(c3ccc(O)cc3)(c3ccc(O)cc3)CC2)cc1.Oc1ccccc1.Oc1ccccc1
• 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: 12.7551 ± 0.0005 Å
• b: 10.6455 ± 0.0004 Å
• c: 15.2732 ± 0.0006 Å
• α: 78.946 ± 0.003°
• β: 90.609 ± 0.003°
• γ: 111.831 ± 0.004°
• Cell volume: 1885.22 ± 0.14 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 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: 0.1003
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No