Information card for entry 4504515

Structure parameters

• Formula: C19 H16 O3
• Calculated formula: C19 H16 O3
• SMILES: Oc1c(C(c2c(O)cccc2)c2ccc(O)cc2)cccc1
• Title of publication: Formation of Interesting Organic Supramolecular Structures in the Solid-State Self-Assembly of Triphenol Adducts
• Authors of publication: Jayaraman, Akhila; Balasubramaniam, Venkataramanan; Valiyaveettil, Suresh
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 150
• a: 15.1889 ± 0.0018 Å
• b: 7.5002 ± 0.0009 Å
• c: 25.839 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2943.6 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No