Information card for entry 2215327

Structure parameters

• Formula: C54 H80 B4 Fe2 N12 O4
• Calculated formula: C54 H80 B4 Fe2 N12 O4
• SMILES: [B@]12(C(C)(C)C)[OH][Fe]3([n]4cccn4[B](C(C)(C)C)(c4cc([B@@]5(n6ccc[n]6[Fe]6([n]7cccn7[B](c7cc1ccc7)(n1ccc[n]61)C(C)(C)C)[OH]5)C(C)(C)C)ccc4)n1ccc[n]31)[n]1cccn21.C1CCCO1.C1CCCO1
• Title of publication: Bis(μ-{(1,3-phenylene)[<i>tert</i>-butyl(pyrazol-1-yl)borato][<i>tert</i>-butyl(dipyrazol-1-yl)borato]})dihydroxydiiron(II) tetrahydrofuran disolvate
• Authors of publication: Zhang, Fan; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m2505 - m2505
• a: 11.645 ± 0.002 Å
• b: 12.363 ± 0.002 Å
• c: 12.507 ± 0.002 Å
• α: 71.619 ± 0.012°
• β: 63.139 ± 0.012°
• γ: 66.862 ± 0.013°
• Cell volume: 1456.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes