Information card for entry 7006389

Structure parameters

• Formula: C45 H45 B2 Fe P3
• Calculated formula: C45 H45 B2 Fe P3
• SMILES: [Fe]1234([P](C[B](c5ccccc5)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[H][BH]([H]3)[H]4
• Title of publication: High-spin and low-spin iron(II) complexes with facially-coordinated borohydride ligands.
• Authors of publication: Mehn, Mark P.; Brown, Steven D.; Paine, Tapan K.; Brennessel, William W.; Cramer, Christopher J.; Peters, Jonas C.; Que, Jr, Lawrence
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 10
• Pages of publication: 1347 - 1351
• a: 39.226 ± 0.004 Å
• b: 13.0057 ± 0.0014 Å
• c: 16.1408 ± 0.0018 Å
• α: 90°
• β: 110.695 ± 0.004°
• γ: 90°
• Cell volume: 7703.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.433
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No