Information card for entry 7033529

Structure parameters

• Formula: C29 H21 Br6 Cl2 Co N2 O4
• Calculated formula: C28 H19 Br6 Co N2 O4
• SMILES: [Co]1234(Oc5c(cc(cc5C=[N]1c1ccccc1[N]2(Cc1cc(cc(c1O3)Br)Br)Cc1cc(cc(c1O4)Br)Br)Br)Br)[OH]C
• Title of publication: Modulation of electronic and redox properties in phenolate-rich cobalt(iii) complexes and their implications for catalytic proton reduction.
• Authors of publication: Basu, Debashis; Allard, Marco M.; Xavier, Fernando R.; Heeg, Mary Jane; Schlegel, H. Bernhard; Verani, Claudio N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3454 - 3466
• a: 28.251 ± 0.003 Å
• b: 13.5819 ± 0.001 Å
• c: 22.091 ± 0.002 Å
• α: 90°
• β: 125.407 ± 0.007°
• γ: 90°
• Cell volume: 6908.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2112
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No