Information card for entry 7053509

Structure parameters

• Formula: C40 H40 B Fe P
• Calculated formula: C40 H40 B Fe P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)P(c1ccccc1)c1ccccc1)[c]1(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[cH]5[cH]6[cH]7[cH]81
• Title of publication: A 1,1′-ferrocenyl phosphine-borane: synthesis, structure and evaluation in Rh-catalyzed hydroformylation
• Authors of publication: Bebbington, Magnus W. P.; Bontemps, Sébastien; Bouhadir, Ghenwa; Hanton, Martin J.; Tooze, Robert P.; van Rensburg, Hendrick; Bourissou, Didier
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1556
• a: 8.2786 ± 0.0011 Å
• b: 42.999 ± 0.005 Å
• c: 9.273 ± 0.0012 Å
• α: 90°
• β: 93.458 ± 0.003°
• γ: 90°
• Cell volume: 3294.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1648
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No