Information card for entry 7056477

Structure parameters

• Formula: C62 H44 N4 O2 P2 S4 W
• Calculated formula: C62 H44 N4 O2 P2 S4 W
• SMILES: C1(S[W]23(Oc4ccccc4O2)(SC=1C#N)SC(C#N)=C(S3)C#N)C#N.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](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: 30.794 ± 0.003 Å
• b: 12.8406 ± 0.001 Å
• c: 14.2129 ± 0.0011 Å
• α: 90°
• β: 103.423 ± 0.003°
• γ: 90°
• Cell volume: 5466.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No