Information card for entry 1562054

Structure parameters

• Formula: C78 H98 B4 Co2 F8 Fe2 N36 O6
• Calculated formula: C78 H98 B4 Co2 F8 Fe2 N36 O6
• SMILES: [BH]12n3c(cc(C)[n]3[Fe]3(C#[N][Co]45([N]#C[Fe]67(C#[N][Co]89([N]#C3)([n]3ccn(c3C(=O)c3[n]8ccn3C)C)[n]3ccn(c3C(=O)c3[n]9ccn3C)C)(C#N)[n]3c(cc(C)n3[BH](n3[n]6c(cc3C)C)n3[n]7c(cc3C)C)C)([n]3ccn(c3C(=O)c3[n]4ccn3C)C)[n]3ccn(c3C(=O)c3[n]5ccn3C)C)(C#N)([n]3c(cc(n13)C)C)[n]1n2c(cc1C)C)C.[B](F)(F)(F)[F-].O=CN(C)C.[B](F)(F)(F)[F-].O=CN(C)C
• Title of publication: Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes
• Authors of publication: Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake
• Journal of publication: The Journal of Physical Chemistry A
• Year of publication: 2021
• a: 13.1307 ± 0.0006 Å
• b: 13.1529 ± 0.0006 Å
• c: 15.5247 ± 0.0007 Å
• α: 88.755 ± 0.003°
• β: 70.514 ± 0.003°
• γ: 82.435 ± 0.003°
• Cell volume: 2504.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1357
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.2418
• Weighted residual factors for all reflections included in the refinement: 0.2806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No