Information card for entry 4347609

Structure parameters

• Formula: C28 H20 Br8 Co N3 O5
• Calculated formula: C28 H20 Br8 Co N3 O5
• SMILES: Brc1c2O[Co]3(Oc4c(O3)c(Br)c(Br)c(Br)c4Br)(Oc2c(Br)c(Br)c1Br)([n]1ccccc1)[n]1ccccc1.[nH+]1ccccc1.OC
• 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: 9.04 ± 0.002 Å
• b: 18.65 ± 0.005 Å
• c: 10.217 ± 0.003 Å
• α: 90°
• β: 93.598 ± 0.003°
• γ: 90°
• Cell volume: 1719.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No