Information card for entry 1520206

Structure parameters

• Formula: C27 H35 O10.25 P S2
• Calculated formula: C27 H35 O10.17 P S2
• SMILES: S(S(=O)(=O)[O-])CCC[P+](c1c(OC)cccc1OC)(c1c(OC)cccc1OC)c1c(OC)cccc1OC.O.O
• Title of publication: C27H35O10.25PS2
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Bricklebank, Neil
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 450
• a: 13.9991 ± 0.0002 Å
• b: 18.4241 ± 0.0002 Å
• c: 11.2873 ± 0.0001 Å
• α: 90°
• β: 99.134 ± 0.001°
• γ: 90°
• Cell volume: 2874.31 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No