Information card for entry 7006390

Structure parameters

• Common name: 02278
• Formula: C45 H38 B2 Fe N6
• Calculated formula: C45 H38 B2 Fe N6
• SMILES: [BH]12n3c(cc(c4ccccc4)[n]3[Fe]34([H][BH]([H]3)[H]4)([n]3c(cc(c4ccccc4)n13)c1ccccc1)[n]1c(cc(c3ccccc3)n21)c1ccccc1)c1ccccc1
• 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: 16.185 ± 0.001 Å
• b: 16.185 ± 0.001 Å
• c: 25.833 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5860.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No