Information card for entry 2238970

Structure parameters

• Chemical name: Di-μ-tricyanido-tetracyanidobis[hydrotris(pyrazoylborato)]tetramethanoldiiron(III)iron(II) dimethanol disolvate
• Formula: C30 H44 B2 Fe3 N18 O6
• Calculated formula: C30 H44 B2 Fe3 N18 O6
• SMILES: [BH]12n3ccc[n]3[Fe]([n]3cccn23)([n]2cccn12)(C#N)(C#[N][Fe]([OH]C)([OH]C)([N]#C[Fe]12([n]3cccn3[BH](n3ccc[n]13)n1ccc[n]21)(C#N)C#N)([OH]C)[OH]C)C#N.OC.OC
• Title of publication: Di-μ-tricyanido-tetracyanidobis[hydrotris(pyrazoylborato)]tetramethanoldiiron(III)iron(II) dimethanol disolvate
• Authors of publication: Zhang, Kuirun; Sato, Osamu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: m56
• a: 9.261 ± 0.004 Å
• b: 16.405 ± 0.007 Å
• c: 14.331 ± 0.006 Å
• α: 90°
• β: 94.671 ± 0.002°
• γ: 90°
• Cell volume: 2170 ± 1.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0691
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes