Information card for entry 4334496

Structure parameters

• Formula: C44 H42 Co2 N8 O4
• Calculated formula: C44 H42 Co2 N8 O4
• SMILES: [Co]1234(Oc5cc6O[Co]789(Oc6cc5O1)[n]1ccccc1C[N]9(Cc1[n]7cccc1)CCc1[n]8cccc1)[n]1ccccc1C[N]4(CCc1[n]3cccc1)Cc1[n]2cccc1
• Title of publication: Unidirectional Charge Transfer in Di-cobalt Valence Tautomeric Compound Finely Tuned by Ancillary Ligand
• Authors of publication: Bao Li; Li-Qin Chen; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4136 - 4138
• a: 19.86 ± 0.03 Å
• b: 15.81 ± 0.03 Å
• c: 16.81 ± 0.03 Å
• α: 90°
• β: 101.02 ± 0.02°
• γ: 90°
• Cell volume: 5181 ± 16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2628
• Residual factor for significantly intense reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.2782
• Weighted residual factors for all reflections included in the refinement: 0.3414
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No