Information card for entry 4105939

Structure parameters

• Common name: Chisholm 1772
• Formula: C94 H84 B2 F30 N2 O10 W2
• Calculated formula: C94 H84 B2 F30 N2 O10 W2
• SMILES: [W]1234[O]=C(c5cc[n]([B](c6c(c(F)c(F)c(F)c6F)F)(c6c(F)c(F)c(F)c(F)c6F)c6c(c(c(c(c6F)F)F)F)F)cc5)O[W]1([O]=C(c1cc[n]([B](c5c(c(F)c(F)c(F)c5F)F)(c5c(F)c(F)c(F)c(F)c5F)c5c(c(c(c(c5F)F)F)F)F)cc1)O2)([O]=C(O4)c1c(cc(cc1C(C)C)C(C)C)C(C)C)OC(=[O]3)c1c(cc(cc1C(C)C)C(C)C)C(C)C.O1CCCC1.C(CC)CCC.O1CCCC1
• Title of publication: Extent of M2δ to Ligand π-Conjugation in Neutral and Mixed Valence States of Bis(4-isonicotinate)-bis(2,4,6-triisopropylbenzoate) Dimetal Complexes (MM), Where M = Mo or W, and Their Adducts with Tris(pentafluorophenyl)boron
• Authors of publication: Philip Bunting; Malcolm H. Chisholm; Judith C. Gallucci; Benjamin J. Lear
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5873 - 5881
• a: 10.4199 ± 0.0001 Å
• b: 15.8525 ± 0.0002 Å
• c: 16.8803 ± 0.0002 Å
• α: 115.978 ± 0.001°
• β: 95.206 ± 0.001°
• γ: 96.271 ± 0.001°
• Cell volume: 2461.44 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No