Information card for entry 7020920

Structure parameters

• Formula: C23 H24 B Fe P
• Calculated formula: C23 H24 B Fe 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)C
• 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: 13.33 ± 0.0008 Å
• b: 17.5284 ± 0.001 Å
• c: 34.422 ± 0.002 Å
• α: 90°
• β: 100.118 ± 0.002°
• γ: 90°
• Cell volume: 7917.7 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No