Information card for entry 1562055

Structure parameters

• Formula: C86 H114 B4 Co2 F8 Fe2 N36 O6
• Calculated formula: C86 H114 B4 Co2 F8 Fe2 N36 O6
• SMILES: [BH]12n3[n](c(C)cc3C)[Fe]3(C#[N][Co]45([n]6ccn(CC)c6C(=O)c6[n]4ccn6CC)([n]4ccn(CC)c4C(=O)c4[n]5ccn4CC)[N]#C[Fe]45(C#[N][Co]67([N]#C3)([n]3ccn(CC)c3C(=O)c3[n]6ccn3CC)[n]3ccn(CC)c3C(=O)c3[n]7ccn3CC)(C#N)[n]3c(C)cc(C)n3[BH](n3[n]4c(C)cc3C)n3[n]5c(C)cc3C)(C#N)([n]3n1c(cc3C)C)[n]1n2c(cc1C)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: 14.1373 ± 0.0004 Å
• b: 14.8381 ± 0.0004 Å
• c: 15.844 ± 0.0004 Å
• α: 62.517 ± 0.001°
• β: 88.485 ± 0.001°
• γ: 63.206 ± 0.001°
• Cell volume: 2561.82 ± 0.13 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: 0.1415
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No