Information card for entry 7035710

Structure parameters

• Formula: C23 H21 Fe P
• Calculated formula: C23 H21 Fe P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C)[c]1(P(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81
• Title of publication: Ferrocenylmethylation reactions with a phosphinoferrocene betaine.
• Authors of publication: Zábranský, Martin; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14494 - 14506
• a: 8.7389 ± 0.0002 Å
• b: 16.9638 ± 0.0004 Å
• c: 13.0688 ± 0.0003 Å
• α: 90°
• β: 107.331 ± 0.001°
• γ: 90°
• Cell volume: 1849.43 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.033
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No