Information card for entry 4021811

Structure parameters

• Common name: compound 11b
• Formula: C23 H21 Cl4 O3 P Si
• Calculated formula: C23 H21 Cl4 O3 P Si
• SMILES: P(=O)(C(=C\c1ccccc1)\[Si](C)(C)C)(c1ccccc1)Oc1c(c(c(c(c1O)Cl)Cl)Cl)Cl
• Title of publication: Pentacoordinate 1H-Phosphirenes: Reactivity, Bonding Properties, and Substituent Effects on Their Structures and Thermal Stability
• Authors of publication: Shohei Sase; Naokazu Kano; Takayuki Kawashima
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5448 - 5456
• a: 9.879 ± 0.005 Å
• b: 9.971 ± 0.005 Å
• c: 13.983 ± 0.006 Å
• α: 65.57 ± 0.02°
• β: 72.71 ± 0.02°
• γ: 82.83 ± 0.03°
• Cell volume: 1197.5 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No