Information card for entry 4347610

Structure parameters

• Formula: C32 H32 Br8 Co N4 O8
• Calculated formula: C32 H32 Br8 Co N4 O8
• SMILES: c12c(c(Br)c(c(c2O[Co]2([n]3ccccc3)(O1)([n]1ccccc1)Oc1c(c(c(c(c1Br)Br)Br)Br)O2)Br)Br)Br.c1[nH+]cc[nH+]c1.C(=O)(C)C.O.C(=O)(C)C.O
• Title of publication: Solvent-Triggered Cis/Trans Isomerism in Cobalt Dioxolene Chemistry: Distinguishing Effects of Packing on Valence Tautomerism.
• Authors of publication: Panja, Anangamohan; Jana, Narayan Ch; Bauzá, Antonio; Frontera, Antonio; Mathonière, Corine
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8331 - 8340
• a: 11.955 ± 0.003 Å
• b: 15.88 ± 0.005 Å
• c: 11.351 ± 0.004 Å
• α: 90°
• β: 105.698 ± 0.005°
• γ: 90°
• Cell volume: 2074.6 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No