Information card for entry 7056476

Structure parameters

• Formula: C86 H64 N6 P4 S6 W
• Calculated formula: C86 H64 N6 P4 S6 W
• SMILES: C1(S[W]23(SC(C#N)=C(S2)C#N)(Sc2c(cccc2)S3)SC=1C#N)C#N.c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Mononuclear Bis(dithiolene) Mo(IV) and W(IV) Complexes with P, P; S, S; O, S and O, O Donor Ligands: A Comparative Reactivity Study
• Authors of publication: Khatua, Suman; Naskar, Tilak; Nandi, Chandan; Majumdar, Amit
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 17.662 ± 0.003 Å
• b: 10.529 ± 0.002 Å
• c: 22.676 ± 0.004 Å
• α: 90°
• β: 109.361 ± 0.004°
• γ: 90°
• Cell volume: 3978.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No