Information card for entry 4512788

Structure parameters

• Common name: 1-mc-210K
• Chemical name: 1,1,4,4,-tetrakis(4-hydroxyphenyl)cyclohexane.3-methylphenol.ethylacetate
• Formula: C48.9 H52 O7.7
• Calculated formula: C44 H44 O6
• SMILES: C1(CCC(CC1)(c1ccc(cc1)O)c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.Oc1cc(ccc1)C.Oc1cc(ccc1)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: 6.1919 ± 0.0004 Å
• b: 10.8293 ± 0.0006 Å
• c: 15.6534 ± 0.001 Å
• α: 99.198 ± 0.005°
• β: 98.123 ± 0.005°
• γ: 101.221 ± 0.005°
• Cell volume: 1000.08 ± 0.11 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 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: 0.0731
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No