Information card for entry 7106074

Structure parameters

• Formula: C50 H46 B2 Cl6 Fe N12 O6
• Calculated formula: C50 H46 B2 Cl6 Fe N12 O6
• SMILES: [BH]12N3C(=[O][Fe]45([O]=C6N1c1c(cccc1)N6C)([O]=C1N([BH](N6C(=[O]4)N(C)c4c6cccc4)N4C(=[O]5)N(C)c5c4cccc5)c4c(cccc4)N1C)[O]=C1N2c2c(cccc2)N1C)N(C)c1c3cccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis and Structural Characterization of Tris(2-oxo-1-t-butylimidazolyl) and Tris(2-oxo-1-methylbenzimidazolyl) hydroborato Complexes: A New Class of Tripodal Oxygen Donor Ligand
• Authors of publication: Ahmed Al-Harbi; Wesley Sattler; Aaron Sattler; Gerard Parkin
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3123
• a: 9.765 ± 0.007 Å
• b: 11.496 ± 0.008 Å
• c: 13.698 ± 0.009 Å
• α: 87.906 ± 0.01°
• β: 69.479 ± 0.01°
• γ: 72.277 ± 0.01°
• Cell volume: 1367.5 ± 1.6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1569
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No