Information card for entry 1542660

Structure parameters

• Formula: C21 H16 F2 N O4 P S
• Calculated formula: C21 H16 F2 N O4 P S
• SMILES: [P]1(=O)(c2c(O)cccc2F)c2c(Oc3c1c(F)ccc3)cccc2OC(=S)N(C)C
• 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: 11.099 ± 0.003 Å
• b: 11.479 ± 0.003 Å
• c: 14.854 ± 0.003 Å
• α: 90°
• β: 95.89 ± 0.002°
• γ: 90°
• Cell volume: 1882.5 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No