Information card for entry 7713980

Structure parameters

• Formula: C51 H36 Fe Mn N13
• Calculated formula: C51 H36 Fe Mn N13
• SMILES: [Fe]12([n]3c(cccc3c3nc4c(n13)cccc4)c1n2c2c(n1)cccc2)(C#N)(C#N)C#[N][Mn]1234[n]5c(cccc5)C(C)(c5[n]1c(ccc5)C(C)(c1[n]4cccc1)c1[n]2cccc1)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: 13.5811 ± 0.0008 Å
• b: 14.177 ± 0.0008 Å
• c: 25.3009 ± 0.0015 Å
• α: 90°
• β: 102.372 ± 0.002°
• γ: 90°
• Cell volume: 4758.3 ± 0.5 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: 0.0574
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: Synchrotron
• Diffraction radiation X-ray symbol: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No