Information card for entry 7112855

Structure parameters

• Formula: C26 H34 B2 Fe P2
• Calculated formula: C26 H34 B2 Fe P2
• SMILES: [Fe]123456789%10(B%11([CH]1=[CH]3C5[CH]7=[CH]9%11)p1c(c(c(c1C)C)C)C)B1([CH]2=[CH]4C6[CH]8=[CH]%101)p1c(c(c(c1C)C)C)C
• Title of publication: Synthesis of a 1-boratabenzene-(2,3,4,5-tetramethylphosphole): towards a planar monophosphole.
• Authors of publication: Bélanger-Chabot, Guillaume; Rioux, Philippe; Maron, Laurent; Fontaine, Frédéric-Georges
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 6816 - 6818
• a: 7.0954 ± 0.0002 Å
• b: 13.2891 ± 0.0003 Å
• c: 13.6815 ± 0.0003 Å
• α: 90°
• β: 103.061 ± 0.001°
• γ: 90°
• Cell volume: 1256.68 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No