Information card for entry 7053257

Structure parameters

• Common name: 1,4-di(bis(4'-hydroxyphenyl)methyl)benzene ethylacetate solvate
• Chemical name: 1,4-di[bis(4'-hydroxyphenyl)methyl]benzene ethylacetate solvate
• Formula: C40 H42 O8
• Calculated formula: C40 H42 O8
• SMILES: c1(ccc(cc1)C(c1ccc(O)cc1)c1ccc(C(c2ccc(cc2)O)c2ccc(O)cc2)cc1)O.CCOC(=O)C.O(CC)C(=O)C
• Title of publication: Supramolecular networks of a H-shaped aromatic phenol host
• Authors of publication: Thakuria, Ranjit; Sarma, Bipul; Nangia, Ashwini
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 623
• a: 7.3791 ± 0.0005 Å
• b: 10.4359 ± 0.0008 Å
• c: 11.3692 ± 0.0008 Å
• α: 93.357 ± 0.001°
• β: 95.241 ± 0.001°
• γ: 100.824 ± 0.001°
• Cell volume: 853.77 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No