Information card for entry 7035716

Structure parameters

• Formula: C25 H27 Br3 Fe Na O3 P S Zn
• Calculated formula: C25 H27 Br3 Fe Na O3 P S Zn
• SMILES: [Na+].[Zn](Br)(Br)(Br)[P]([c]12[cH]3[Fe]4567891([c]1([cH]4[cH]5[cH]6[cH]71)CS(=O)(=O)C)[cH]3[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: 8.7397 ± 0.0002 Å
• b: 9.2716 ± 0.0002 Å
• c: 18.1021 ± 0.0005 Å
• α: 91.2641 ± 0.001°
• β: 100.075 ± 0.0011°
• γ: 95.0881 ± 0.0011°
• Cell volume: 1437.46 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No