Information card for entry 4083553

Structure parameters

• Formula: C31 H40 B2 Fe Si
• Calculated formula: C31 H40 B2 Fe Si
• SMILES: [Fe]123456789%10([B]%11(=[C]5([CH]1=[CH]2[CH]8=[CH]6%11)[Si](C)(C)C)c1c(C)cc(cc1C)C)[B]1(=[CH]3[CH]7=[CH]4[CH]%10=[CH]91)c1c(cc(cc1C)C)C
• Title of publication: Synthesis and Reactivity of Novel Mesityl Boratabenzene Ligands and Their Coordination to Transition Metals
• Authors of publication: Mushtaq, Ambreen; Bi, Wenhua; Légaré, Marc-André; Fontaine, Frédéric-Georges
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 3173
• a: 8.0914 ± 0.0004 Å
• b: 13.2182 ± 0.0007 Å
• c: 14.643 ± 0.0007 Å
• α: 66.868 ± 0.001°
• β: 78.855 ± 0.001°
• γ: 76.563 ± 0.001°
• Cell volume: 1391.65 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No