Information card for entry 2022334

Structure parameters

• Common name: monohydroxymonoacetatephosphinesulfide
• Chemical name: {(2<i>S</i>~p~)-2-[(1<i>R</i>)-1-(Acetyloxy)ethyl]ferrocen-1-yl}{(2<i>S</i>~p~)-2-[(1<i>R</i>)-1-hydroxyethyl]ferrocen-1-yl}phenyl-(<i>R</i>)-phosphane sulfide
• Formula: C32 H33 Fe2 O3 P S
• Calculated formula: C32 H33 Fe2 O3 P S
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)[C@H](OC(=O)C)C)[P@@](=S)([c]12[Fe]349%10%11%12%13([c]1([cH]3[cH]4[cH]29)[C@H](O)C)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Synthesis and characterization of enantiopure planar‒chiral phosphorus-linked diferrocenes
• Authors of publication: Honegger, Philipp; Roller, Alexander; Widhalm, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• Pages of publication: 152 - 160
• a: 7.8204 ± 0.0011 Å
• b: 17.835 ± 0.003 Å
• c: 20.394 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2844.5 ± 0.7 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes