Information card for entry 7020921

Structure parameters

• Chemical name: 1-(diphenylphosphino)-1'-(methoxymethyl)ferrocene-borane (1/1)
• Formula: C24 H26 B Fe O P
• Calculated formula: C24 H26 B Fe O P
• SMILES: [Fe]12345678([c]9([P]([BH3])(c%10ccccc%10)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)COC
• 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: 9.4573 ± 0.0002 Å
• b: 13.4113 ± 0.0003 Å
• c: 17.4666 ± 0.0004 Å
• α: 88.596 ± 0.001°
• β: 81.764 ± 0.001°
• γ: 75.498 ± 0.001°
• Cell volume: 2122.52 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No