Information card for entry 7017372

Structure parameters

• Formula: C70 H63 Cl3 N2 O P4 S2 W
• Calculated formula: C70 H63 Cl3 N2 O P4 S2 W
• SMILES: [W]1234([S]=C(S1)N(c1ccc(cc1)C)C(=O)c1ccccc1)([P](CC[P@]2(c1ccccc1[P@]3(CC[P]4(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[N]c1ccc(cc1)C.[Cl-].ClCCl
• Title of publication: Transformations of aryl isothiocyanates on tetraphosphine tungsten complexes and reactivity of the resulting dithiocarbonimidate ligand.
• Authors of publication: Dai, Qi Xiu; Seino, Hidetake; Mizobe, Yasushi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 44
• Pages of publication: 11822 - 11830
• a: 14.372 ± 0.002 Å
• b: 25.725 ± 0.004 Å
• c: 16.962 ± 0.003 Å
• α: 90°
• β: 91.4789 ± 0.0009°
• γ: 90°
• Cell volume: 6269.1 ± 1.7 ų
• Cell temperature: 113.1 K
• Ambient diffraction temperature: 113.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No