Information card for entry 7713979

Structure parameters

• Formula: C51 H36 Fe N13 Ni
• Calculated formula: C51 H36 Fe N13 Ni
• SMILES: [Ni]1234([N]#C[Fe]56([n]7c(c8n5c5ccccc5n8)cccc7c5n6c6c(n5)cccc6)(C#N)C#N)[n]5c(C(c6[n]2cccc6)(C)c2[n]1cccc2)cccc5C(C)(c1[n]4cccc1)c1[n]3cccc1
• Title of publication: Observation of protonation-induced intra-molecular metal-to-metal charge transfer in cyano-bridged [Fe−CN−Mn/Ni] dinuclear complexes
• Authors of publication: Jia, Shuwen; Zhu, Xinrui; Li, Dongfeng
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 13.4824 ± 0.0011 Å
• b: 14.1597 ± 0.0012 Å
• c: 25.064 ± 0.002 Å
• α: 90°
• β: 102.266 ± 0.004°
• γ: 90°
• Cell volume: 4675.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0872
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No