Information card for entry 7024410

Structure parameters

• Formula: C81 H105 Co2 N5 O8
• Calculated formula: C81 H100 Co2 N5 O8
• 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: 16.71 ± 0.002 Å
• b: 18.689 ± 0.002 Å
• c: 12.537 ± 0.002 Å
• α: 90°
• β: 108.425 ± 0.002°
• γ: 90°
• Cell volume: 3714.5 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No