Information card for entry 4135050

Structure parameters

• Chemical name: "3,3,3',3'-tetramethyl-1,1'-spirobi(indan)-4,4'-7,7'-tetrabromo-5,5'-6,6' -tetraol diethyl ether solvate"
• Formula: C29 H40 Br4 O6
• Calculated formula: C29 H40 Br4 O6
• SMILES: Brc1c2c(c(Br)c(O)c1O)C1(CC2(C)C)c2c(Br)c(O)c(O)c(Br)c2C(C1)(C)C.O(CC)CC.O(CC)CC
• Title of publication: Understanding the Origin of One- or Two-Step Valence Tautomeric Transitions in Bis(dioxolene)-Bridged Dinuclear Cobalt Complexes.
• Authors of publication: Gransbury, Gemma K.; Livesay, Brooke N.; Janetzki, Jett T.; Hay, Moya A.; Gable, Robert W.; Shores, Matthew P.; Starikova, Alyona; Boskovic, Colette
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 18.36149 ± 0.00017 Å
• b: 7.57018 ± 0.00007 Å
• c: 22.8673 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3178.55 ± 0.05 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No