Information card for entry 4512796

Structure parameters

• Common name: 1-pc-115K
• Chemical name: 1,1,4,4,-tetrakis(4-hydroxyphenyl)cyclohexane.4-methylphenol.ethylacetate
• Formula: C50.1 H52 O7.3
• Calculated formula: C44 H44 O6
• SMILES: C1C(CCC(C1)(c1ccc(cc1)O)c1ccc(O)cc1)(c1ccc(cc1)O)c1ccc(O)cc1.Oc1ccc(cc1)C.Oc1ccc(cc1)C
• 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: 6.2587 ± 0.0002 Å
• b: 10.6139 ± 0.0004 Å
• c: 15.7308 ± 0.0005 Å
• α: 80.219 ± 0.003°
• β: 83.34 ± 0.003°
• γ: 73.785 ± 0.003°
• Cell volume: 986.23 ± 0.06 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1218
• 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