Information card for entry 7020930

Structure parameters

• Formula: C22 H30 Br Fe P
• Calculated formula: C22 H30 Br Fe P
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)P(C1CCCCC1)C1CCCCC1)[c]1(Br)[cH]5[cH]6[cH]7[cH]81
• Title of publication: Selective borane reduction of phosphinoferrocene carbaldehydes to phosphinoalcohol‒borane adducts. The coordination behaviour of 1-(diphenylphosphino)- 1′-(methoxymethyl)ferrocene, a new ferrocene O,P-hybrid donor prepared from such an adduct
• Authors of publication: Štěpnička, Petr; Císařová, Ivana
• Journal of publication: Dalton Transactions
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 3373
• a: 6.3769 ± 0.0001 Å
• b: 7.9364 ± 0.0002 Å
• c: 39.9711 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2022.92 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.053
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No