Information card for entry 1542656

Structure parameters

• Formula: C20 H11 Cl6 O2 P S2
• Calculated formula: C20 H11 Cl6 O2 P S2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.S1c2c3P4(=O)c5c(Sc6c4c(Oc3ccc2)ccc6)cccc15
• Title of publication: Synthesis of Phosphorus-Centered and Chalcogen-Bridged Concave Molecules: Modulation of Bowl Geometries and Packing Structures by Changing Bridging Atoms.
• Authors of publication: Yamamura, Masaki; Hasegawa, Toru; Nabeshima, Tatsuya
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 816 - 819
• a: 11.338 ± 0.002 Å
• b: 11.077 ± 0.002 Å
• c: 18.981 ± 0.004 Å
• α: 90°
• β: 106.186 ± 0.002°
• γ: 90°
• Cell volume: 2289.4 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No