Information card for entry 4341545

Structure parameters

• Formula: C64 H83 Co3 N13 O20
• Calculated formula: C64 H83 Co3 N13 O20
• SMILES: [Co]12345[O]6[Co]7([O]3c3c(C8N([O]2[Co]2([O]1c1c(C9N6C(C)(C)C(C)(C)[NH+]=9)cc(cc1)N(=O)=O)([O]=C(O4)C(C)(C)C)[N]1C(C)(C)C(C)(C)[N](=O)C=1c1c(O2)ccc(N(=O)=O)c1)C(C)(C)C(C)(C)[NH+]=8)cc(cc3)N(=O)=O)([O]=C(O5)C(C)(C)C)[N]1C(C)(C)C(C)(C)[N](=O)C=1c1c(O7)ccc(N(=O)=O)c1.C(#N)C
• Title of publication: Redox-induced change in the ligand coordination mode.
• Authors of publication: Ovcharenko, Victor; Kuznetsova, Olga; Fursova, Elena; Romanenko, Galina; Polushkin, Alexey; Sagdeev, Renad
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10033 - 10035
• a: 15.8223 ± 0.0006 Å
• b: 21.6118 ± 0.0007 Å
• c: 23.5869 ± 0.0007 Å
• α: 90°
• β: 101.225 ± 0.002°
• γ: 90°
• Cell volume: 7911.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1342
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No