Information card for entry 2022331

Structure parameters

• Chemical name: 1,1''-(Phenylphosphanediyl)bis{(2<i>S</i>~p~)-2-[(1<i>R</i>)-1-\ (acetyloxy)ethyl]ferrocene}
• Formula: C34 H35 Fe2 O4 P
• Calculated formula: C34 H35 Fe2 O4 P
• SMILES: [Fe]12345678([c]9(P([c]%10%11[c]%12([Fe]%13%14%15%16%17%18%10([cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%18[cH]%17[cH]%16[cH]%15%10)[C@H](OC(=O)C)C)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)[C@H](OC(=O)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: 7.631 ± 0.002 Å
• b: 10.877 ± 0.002 Å
• c: 36.025 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2990.2 ± 1.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• 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: 0.0984
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes