Information card for entry 7052181

Structure parameters

• Formula: C29 H21 P S
• Calculated formula: C29 H21 P S
• SMILES: S=P1=C(C(=CC(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Experimental and theoretical study of phosphinine sulfides
• Authors of publication: Moores, Audrey; Cantat, Thibault; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 1493
• a: 6.24 ± 0.001 Å
• b: 12.986 ± 0.001 Å
• c: 27.663 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2241.6 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No