Information card for entry 2108077

Structure parameters

• Formula: C38 H46 Br4 Co N2 O4
• Calculated formula: C38 H46 Br4 Co N2 O4
• SMILES: Brc1c[n]([Co]23(Oc4c(O2)cc(cc4C(C)(C)C)C(C)(C)C)(Oc2c(O3)c(cc(c2)C(C)(C)C)C(C)(C)C)[n]2cc(Br)cc(Br)c2)cc(Br)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: 20.688 ± 0.003 Å
• b: 20.688 ± 0.003 Å
• c: 9.0563 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3356.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2007
• Weighted residual factors for all reflections included in the refinement: 0.2271
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes