Information card for entry 4070075

Structure parameters

• Formula: C33 H30 Mo2 O13 P2 S3 W3
• Calculated formula: C33 H30 Mo2 O13 P2 S3 W3
• SMILES: [W]([P]12[Mo]3456789([Mo]%10%11%12%13%141([S]4[W]1([S]3[P]%101[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([S]25)[c]1([c]%14([c]%13([c]%12([c]%111C)C)C)C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Isomerism and Ligand Rearrangement within thecyclo-P2S3Middle Deck in Dimolybdenum Triple-Decker Complexes
• Authors of publication: Gröger, Christian; Kubicki, Marek M.; Meier, Walter; Pronold, Michael; Wachter, Joachim; Zabel, Manfred
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 19
• Pages of publication: 5633
• a: 19.3458 ± 0.0011 Å
• b: 19.1334 ± 0.0011 Å
• c: 22.8051 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8441.3 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No