Information card for entry 2005839

Structure parameters

• Chemical name: 6-Oxo-6-phenyl-6-phospha-3,9-dithiabicyclo[9,4,0]pentadeca-1(11),12,14-triene
• Formula: C18 H21 O P S2
• Calculated formula: C18 H21 O P S2
• SMILES: S1Cc2c(cccc2)CSCCP(=O)(CC1)c1ccccc1
• Title of publication: 6-Oxo-6-phenyl-6-phospha-3,9-dithiabicyclo[9.4.0]pentadeca-1(11),12,14-triene
• Authors of publication: Kivekäs, R.; Muñoz, J. A.; Escriche, L.; Casabó, J.; Sillanpää, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 126 - 128
• a: 5.644 ± 0.002 Å
• b: 13.624 ± 0.002 Å
• c: 22.617 ± 0.001 Å
• α: 90°
• β: 95.31 ± 0.01°
• γ: 90°
• Cell volume: 1731.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0992
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections: 0.162
• Weighted residual factors for significantly intense reflections: 0.0872
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No