Information card for entry 4036809

Structure parameters

• Formula: C32 H34 Fe2 P2 S6
• Calculated formula: C32 H34 Fe2 P2 S6
• SMILES: [Fe]12345678([c]9([P@@]%10(SCc%11ccc(cc%11)CS[P@@](SCCCCS%10)(=S)[c]%10%11[Fe]%12%13%14%15%16%17%18([cH]%10[cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)=S)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([P@]%10(SCc%11ccc(cc%11)CS[P@](SCCCCS%10)(=S)[c]%10%11[Fe]%12%13%14%15%16%17%18([cH]%10[cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)=S)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: One-Pot Three-Component Condensation Synthesis and Structural Features of Organophosphorus-Sulfur Macrocycles.
• Authors of publication: Hua, Guoxiong; Du, Junyi; Cordes, David B.; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 10
• Pages of publication: 4210 - 4225
• a: 23.798 ± 0.003 Å
• b: 7.4405 ± 0.0009 Å
• c: 37.885 ± 0.003 Å
• α: 90°
• β: 90.297 ± 0.008°
• γ: 90°
• Cell volume: 6708.2 ± 1.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No