Information card for entry 1554803

Structure parameters

• Formula: C28 H33 B2 Fe O2 P
• Calculated formula: C28 H33 B2 Fe O2 P
• SMILES: B1(OC(C)(C)C(O1)(C)C)c1c([P@@]([c]23[cH]4[Fe]56789%103([cH]3[cH]5[cH]6[cH]7[cH]%103)[cH]2[cH]9[cH]48)(c2ccccc2)[BH3])cccc1
• 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: 12.674 ± 0.002 Å
• b: 9.2986 ± 0.0014 Å
• c: 12.919 ± 0.002 Å
• α: 90°
• β: 113.497 ± 0.006°
• γ: 90°
• Cell volume: 1396.3 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No