Information card for entry 7035717

Structure parameters

• Formula: C25 H27 Fe I3 Na O3 P S Zn
• Calculated formula: C25 H27 Fe I3 Na O3 P S Zn
• SMILES: [Na+].[Zn](I)(I)(I)[P]([c]12[cH]3[Fe]4567891([c]1([cH]7[cH]6[cH]5[cH]41)CS(=O)(=O)C)[cH]2[cH]8[cH]39)(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: 8.9509 ± 0.0002 Å
• b: 9.5006 ± 0.0002 Å
• c: 18.2554 ± 0.0004 Å
• α: 91.0698 ± 0.0009°
• β: 99.5953 ± 0.0008°
• γ: 95.3065 ± 0.0007°
• Cell volume: 1523.22 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0576
• 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