Information card for entry 4085074

Structure parameters

• Formula: C37 H46 B2 Cl2 Mo2 N12 O4 S
• Calculated formula: C37 H46 B2 Cl2 Mo2 N12 O4 S
• SMILES: [BH]12n3[n]([Mo]4([n]5n1c(cc5C)C)([n]1n2c(cc1C)C)([S]=[C]4=C=[Mo]12([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(C#[O])C#[O])(C#[O])C#[O])c(cc3C)C.ClCCl
• Title of publication: Thioxoethenylidene (CCS) as a Bridging Ligand
• Authors of publication: Caldwell, Lorraine M.; Hill, Anthony F.; Stranger, Robert; Terrett, Richard N. L.; von Nessi, Kassetra M.; Ward, Jas S.; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 328
• a: 10.5892 ± 0.0001 Å
• b: 15.0648 ± 0.0003 Å
• c: 16.6403 ± 0.0003 Å
• α: 87.4997 ± 0.0016°
• β: 72.4781 ± 0.0015°
• γ: 86.4878 ± 0.0012°
• Cell volume: 2525.73 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9429
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No