Information card for entry 7020922

Structure parameters

• Chemical name: 1-(diphenylphosphino)-1'-(methoxymethyl)ferrocene
• Formula: C24 H23 Fe O P
• Calculated formula: C24 H23 Fe O P
• SMILES: [Fe]12345678([c]9(P(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: 10.896 ± 0.0002 Å
• b: 17.2531 ± 0.0003 Å
• c: 10.9826 ± 0.0002 Å
• α: 90°
• β: 106.343 ± 0.0011°
• γ: 90°
• Cell volume: 1981.19 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No