Information card for entry 7035713

Structure parameters

• Formula: C29 H25 Fe O2 P S
• Calculated formula: C29 H25 Fe O2 P S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CS(=O)(=O)c1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)P(c1ccccc1)c1ccccc1
• 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: 16.2612 ± 0.0006 Å
• b: 18.1098 ± 0.0007 Å
• c: 8.3519 ± 0.0003 Å
• α: 90°
• β: 96.312 ± 0.0013°
• γ: 90°
• Cell volume: 2444.62 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No