Information card for entry 4512775

Structure parameters

• Common name: 1-ph-120K
• Chemical name: 1,1,4,4-tetrakis(4-hydroxyphenyl)cyclohexane.phenol
• Formula: C48 H46 O7
• 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: 12.7433 ± 0.0003 Å
• b: 10.6348 ± 0.0004 Å
• c: 15.201 ± 0.0005 Å
• α: 79.06 ± 0.003°
• β: 91.015 ± 0.002°
• γ: 112.618 ± 0.003°
• Cell volume: 1863.6 ± 0.11 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: 0.0671
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No