Information card for entry 2206879

Structure parameters

• Chemical name: 4-Phenyl-14,18-dithia-4-phosphatricyclo[18.4.0.0^7,12^]tetracosa-2,5- dien-4-one benzene solvate
• Formula: C30 H30 O P S2
• Calculated formula: C30 H30 O P S2
• SMILES: c1ccccc1.C/1=C\c2ccccc2CSCCCSCc2ccccc2/C=C/P1(=O)c1ccccc1
• Title of publication: 4-Phenyl-14,18-dithia-4-phosphatricyclo[18.4.0.0^7,12^]tetracosa-2,5-dien-4-one benzene hemisolvate
• Authors of publication: Wieczorek, Wanda; Trzesowska, Agata; Kruszynski, Rafal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3304 - o3306
• a: 5.492 ± 0.001 Å
• b: 14.098 ± 0.001 Å
• c: 18.056 ± 0.001 Å
• α: 101.92 ± 0.01°
• β: 91.52 ± 0.01°
• γ: 100.83 ± 0.01°
• Cell volume: 1340.4 ± 0.3 ų
• Cell temperature: 291.3 ± 0.3 K
• Ambient diffraction temperature: 291.3 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes