Information card for entry 7056479

Structure parameters

• Formula: C34 H24 N4 P2 S4 W
• Calculated formula: C34 H24 N4 P2 S4 W
• SMILES: C1(S[W]23([P](c4ccccc4)(c4ccccc4)CC[P]2(c2ccccc2)c2ccccc2)(SC=1C#N)SC(=C(S3)C#N)C#N)C#N
• 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
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 9769 - 9783
• a: 8.6214 ± 0.001 Å
• b: 11.5287 ± 0.0014 Å
• c: 18.619 ± 0.002 Å
• α: 107.697 ± 0.002°
• β: 93.475 ± 0.002°
• γ: 102.941 ± 0.002°
• Cell volume: 1701.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No