Information card for entry 1562051

Structure parameters

• Formula: C86 H98 B4 Co2 F8 Fe2 N36 O6
• Calculated formula: C86 H98 B4 Co2 F8 Fe2 N36 O6
• SMILES: [B](F)(F)(F)[F-].C1#[N][Co]23([n]4ccn(c4C(=O)c4[n]2ccn4C=C)C=C)([n]2ccn(c2C(=O)c2[n]3ccn2C=C)C=C)[N]#C[Fe]23(C#[N][Co]45([N]#C[Fe]671(C#N)[n]1c(cc(C)n1[BH](n1[n]6c(cc1C)C)n1c(cc(C)[n]71)C)C)([n]1ccn(c1C(=O)c1[n]4ccn1C=C)C=C)[n]1ccn(c1C(=O)c1[n]5ccn1C=C)C=C)(C#N)[n]1c(cc(C)n1[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C)C.CN(C)C=O.[B](F)(F)(F)[F-].CN(C)C=O
• 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: 13.2668 ± 0.0004 Å
• b: 13.3671 ± 0.0004 Å
• c: 16.934 ± 0.0005 Å
• α: 75.022 ± 0.002°
• β: 80.773 ± 0.002°
• γ: 84.036 ± 0.002°
• Cell volume: 2857.34 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2293
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2044
• Weighted residual factors for all reflections included in the refinement: 0.2695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No