Information card for entry 4036807

Structure parameters

• Formula: C31 H28 Cl2 Fe2 N2 P2 S7
• Calculated formula: C31 H28 Cl2 Fe2 N2 P2 S7
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[P@@]1(Sc2sc(S[P@](SCc3c(CS1)cccc3)(=S)[c]13[cH]4[Fe]9%10%11%12%13%141([cH]4[cH]9[cH]3%10)[cH]1[cH]%14[cH]%13[cH]%12[cH]%111)nn2)=S)[cH]1[cH]5[cH]6[cH]7[cH]81.ClCCl
• 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: 8.73 ± 0.05 Å
• b: 13.73 ± 0.07 Å
• c: 15.62 ± 0.08 Å
• α: 79 ± 3°
• β: 75 ± 3°
• γ: 78 ± 3°
• Cell volume: 1750 ± 3 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No