Information card for entry 7020919

Structure parameters

• Chemical name: [(Sp)-2-(diphenylphosphino)ferrocenyl]methanol‒borane (1/1)
• Formula: C23 H24 B Fe O P
• Calculated formula: C23 H24 B Fe O P
• SMILES: [Fe]12345678([c]9([c]1([P]([BH3])(c1ccccc1)c1ccccc1)[cH]2[cH]3[cH]49)CO)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 8.7423 ± 0.0002 Å
• b: 9.3366 ± 0.0003 Å
• c: 24.9336 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2035.16 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No