Information card for entry 4346870

Structure parameters

• Formula: C82 H72 B2 Co2 F12 Fe2 N26 O16 P2
• Calculated formula: C82 H72 B2 Co2 F12 Fe2 N26 O16 P2
• SMILES: [B]12(n3ccc[n]3[Fe]3(C#[N][Co]45([N]#C[Fe]67(C#[N][Co]89([N]#C3)([n]3ccc(cc3c3cc(cc[n]83)C(=O)OC)C(=O)OC)[n]3ccc(cc3c3cc(C(=O)OC)cc[n]93)C(=O)OC)(C#N)[n]3cccn3[B](n3ccc[n]63)(n3[n]7ccc3)C)([n]3ccc(cc3c3cc(cc[n]43)C(=O)OC)C(=O)OC)[n]3ccc(cc3c3cc(cc[n]53)C(=O)OC)C(=O)OC)([n]3cccn13)([n]1n2ccc1)C#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Factors Impacting Electron Transfer in Cyano-Bridged {Fe2Co2} Clusters.
• Authors of publication: Zheng, Chunyang; Xu, Juping; Yang, Zhixin; Tao, Jun; Li, Dongfeng
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 20
• Pages of publication: 9687 - 9689
• a: 14.923 ± 0.0016 Å
• b: 13.0954 ± 0.0014 Å
• c: 23.839 ± 0.003 Å
• α: 90°
• β: 104.711 ± 0.002°
• γ: 90°
• Cell volume: 4506 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No