Information card for entry 4036806

Structure parameters

• Formula: C36 H34 Fe2 P2 S6
• Calculated formula: C36 H34 Fe2 P2 S6
• SMILES: C1SP([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]8[cH]7[cH]9[cH]23)(SCc2ccccc2CSP([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)(SCc2ccccc12)=S)=S
• 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: 7.515 ± 0.006 Å
• b: 22.102 ± 0.013 Å
• c: 10.965 ± 0.008 Å
• α: 90°
• β: 92.82 ± 0.02°
• γ: 90°
• Cell volume: 1819 ± 2 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No