Information card for entry 1554804

Structure parameters

• Formula: C40 H43 B2 Fe P
• Calculated formula: C40 H43 B2 Fe P
• SMILES: [BH3][P@@]([c]12[cH]3[Fe]4567892([cH]1[cH]9[cH]38)[cH]1[cH]4[cH]5[cH]6[cH]71)(c1ccccc1B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccccc1
• Title of publication: Efficient synthesis of (P-chirogenic) o-boronated phosphines from sec-phosphine boranes.
• Authors of publication: Bayardon, Jérôme; Bernard, Julie; Rémond, Emmanuelle; Rousselin, Yoann; Malacea-Kabbara, Raluca; Jugé, Sylvain
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1216 - 1219
• a: 10.3874 ± 0.0006 Å
• b: 17.4963 ± 0.001 Å
• c: 18.3521 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3335.3 ± 0.3 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα~1~
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No