Information card for entry 4346872

Structure parameters

• Formula: C84 H80 B2 Co2 F12 Fe2 N26 O18 P2
• Calculated formula: C84 H80 B2 Co2 F12 Fe2 N26 O18 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-].CO.[P](F)(F)(F)(F)(F)[F-].CO
• 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: 15.0838 ± 0.0013 Å
• b: 13.5679 ± 0.0011 Å
• c: 23.969 ± 0.002 Å
• α: 90°
• β: 106.095 ± 0.002°
• γ: 90°
• Cell volume: 4713.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0728
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No