Information card for entry 7024415

Structure parameters

• Formula: C46 H62 Co N6 O4
• Calculated formula: C46 H62 Co N6 O4
• SMILES: c12c(cc(C(C)(C)C)cc2O[Co]2(O1)([n]1ccccc1)([n]1ccccc1)Oc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O2)C(C)(C)C.N#CC.N#CC.N#CC.N#CC
• Title of publication: Solvation effects on the valence tautomeric transition of a cobalt complex in the solid state
• Authors of publication: Mulyana, Yanyan; Poneti, Giordano; Moubaraki, Boujemaa; Murray, Keith S.; Abrahams, Brendan F.; Sorace, Lorenzo; Boskovic, Colette
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4757
• a: 32.181 ± 0.005 Å
• b: 8.875 ± 0.002 Å
• c: 18.171 ± 0.003 Å
• α: 90°
• β: 119.949 ± 0.005°
• γ: 90°
• Cell volume: 4496.8 ± 1.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.1208
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No