Information card for entry 4027283

Structure parameters

• Formula: C22 H21 B Fe I P
• Calculated formula: C22 H21 B Fe I P
• SMILES: c1(ccccc1I)[P@](c1ccccc1)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)[BH3]
• Title of publication: Stereoselective Synthesis of o-Bromo (or Iodo)aryl P-Chirogenic Phosphines Based on Aryne Chemistry
• Authors of publication: Jérôme Bayardon; Hugo Laureano; Vincent Diemer; Mathieu Dutartre; Utpal Das; Yoann Rousselin; Jean-Christophe Henry; Françoise Colobert; Frédéric R. Leroux; Sylvain Jugé
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5759 - 5769
• a: 7.8827 ± 0.0002 Å
• b: 14.6045 ± 0.0003 Å
• c: 9.2236 ± 0.0003 Å
• α: 90°
• β: 108.951 ± 0.001°
• γ: 90°
• Cell volume: 1004.29 ± 0.05 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 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: 0.0334
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No