Information card for entry 4512779

Structure parameters

• Common name: 1-ph-298K
• Chemical name: 1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane, phenol
• Formula: C48 H46 O7
• Calculated formula: C42 H40 O6
• SMILES: C1C(CCC(C1)(c1ccc(cc1)O)c1ccc(O)cc1)(c1ccc(cc1)O)c1ccc(O)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: 6.3901 ± 0.0008 Å
• b: 10.7089 ± 0.0013 Å
• c: 15.3355 ± 0.0014 Å
• α: 78.851 ± 0.01°
• β: 88.9 ± 0.009°
• γ: 109.848 ± 0.016°
• Cell volume: 964.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No