Information card for entry 2022332

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-ethenylferrocen-1-yl]phenyl-(<i>S</i>)-phosphane sulfide
• Formula: C32 H31 Fe2 O2 P S
• Calculated formula: C32 H31 Fe2 O2 P S
• SMILES: [Fe]12345678([c]9([P@@](=S)([c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([c]%11([cH]%13[cH]%12%14)[C@H](OC(=O)C)C)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)C=C)[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: 7.4923 ± 0.0003 Å
• b: 12.0133 ± 0.0004 Å
• c: 31.758 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2858.45 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0449
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes