Information card for entry 7053266

Structure parameters

• Common name: 1,4-di(bis(4'-hydroxy 3',5'-dimethylphenyl)methyl)benzene
• Chemical name: 1,4-di[bis(4'-hydroxy 3',5'-dimethylphenyl)methyl]benzene
• Formula: C40 H42 O4
• Calculated formula: C40 H42 O4
• SMILES: c1(c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)c1ccc(C(c2cc(c(c(c2)C)O)C)c2cc(c(O)c(c2)C)C)cc1)C)O
• 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: 15.009 ± 0.0017 Å
• b: 5.5072 ± 0.0006 Å
• c: 18.887 ± 0.002 Å
• α: 90°
• β: 104.85 ± 0.002°
• γ: 90°
• Cell volume: 1509 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No