Information card for entry 2022336

Structure parameters

• Chemical name: Bis[(2<i>S</i>~p~)-2-ethenylferrocen-1-yl]phenylphosphane sulfide
• Formula: C30 H27 Fe2 P S
• Calculated formula: C30 H27 Fe2 P S
• SMILES: [Fe]12345678([c]9(P(=S)([c]%10%11[Fe]%12%13%14%15%16%17%18([c]%10([cH]%12[cH]%13[cH]%11%14)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: 8.4709 ± 0.0007 Å
• b: 14.1401 ± 0.0011 Å
• c: 21.031 ± 0.0017 Å
• α: 90°
• β: 91.88 ± 0.003°
• γ: 90°
• Cell volume: 2517.7 ± 0.4 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes