Information card for entry 7035718

Structure parameters

• Formula: C53 H68 Br6 Fe2 Li2 O10 P2 S2 Zn2
• Calculated formula: C53 H68 Br6 Fe2 Li2 O10 P2 S2 Zn2
• SMILES: [Zn](Br)(Br)(Br)[P]([c]12[Fe]3456789([c]%10([cH]3[cH]4[cH]5[cH]6%10)C[S@@](=[O][Li]([O]=[S@](=O)(C[c]34[Fe]56%10%11%12%13%14([cH]3[cH]5[cH]6[cH]4%10)[c]3([P]([Zn](Br)(Br)Br)(c4ccccc4)c4ccccc4)[cH]%11[cH]%12[cH]%13[cH]%143)C)([OH]C)[OH2])(=[O][Li]([OH]C)([OH]C)[OH]C)C)[cH]1[cH]7[cH]8[cH]29)(c1ccccc1)c1ccccc1.OC
• 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: 8.5888 ± 0.0007 Å
• b: 9.6908 ± 0.0006 Å
• c: 19.6231 ± 0.0015 Å
• α: 85.139 ± 0.003°
• β: 80.198 ± 0.003°
• γ: 85.628 ± 0.003°
• Cell volume: 1600.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No