Information card for entry 7104903

Structure parameters

• Common name: 2,3a,8-triphenyl-3a,8-dihydro-1-thia-8a- phosphacyclopenta(a)indene P-(pentacarbonyl)tungsten
• Chemical name: 2,3a,8-triphenyl-3a,8-dihydro-1-thia-8a-phosphacyclopenta[a]indene P-(pentacarbonyl)tungsten
• Formula: C33 H21 O5 P S W
• Calculated formula: C33 H21 O5 P S W
• SMILES: [W]([P@@]12SC(=C[C@@]1(c1ccccc1[C@H]2c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].[W]([P@]12SC(=C[C@]1(c1ccccc1[C@@H]2c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Different thermal reactivity of a 1,2-thiaphospholo[a]phosphirane in free and metal carbonyl complexed form
• Authors of publication: Jikyo, Tamaki; Maas, Gerhard
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 22
• Pages of publication: 2794 - 2795
• a: 8.8753 ± 0.0016 Å
• b: 10.701 ± 0.002 Å
• c: 30.832 ± 0.005 Å
• α: 90°
• β: 92.81 ± 0.02°
• γ: 90°
• Cell volume: 2924.7 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No