Information card for entry 2108086

Structure parameters

• Formula: C38 H44 Cl6 Co N2 O4
• Calculated formula: C38 H44 Cl6 Co N2 O4
• SMILES: [Co]12(Oc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)(Oc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)([n]1cc(Cl)c(Cl)c(Cl)c1)[n]1cc(Cl)c(Cl)c(Cl)c1
• Title of publication: Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes
• Authors of publication: Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 304 - 312
• a: 8.7762 ± 0.0003 Å
• b: 10.5578 ± 0.0004 Å
• c: 11.4878 ± 0.0005 Å
• α: 91.565 ± 0.003°
• β: 93.882 ± 0.002°
• γ: 93.95 ± 0.004°
• Cell volume: 1058.92 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes