Information card for entry 4036805

Structure parameters

• Formula: C37 H36 Cl2 Fe2 P2 S6
• Calculated formula: C37 H36 Cl2 Fe2 P2 S6
• SMILES: [Fe]12345678([c]9([P]%10(SCc%11ccc(cc%11)CS[P](SCc%11c(CS%10)cccc%11)(=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.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: 18.848 ± 0.005 Å
• b: 12.694 ± 0.003 Å
• c: 16.584 ± 0.005 Å
• α: 90°
• β: 95.752 ± 0.008°
• γ: 90°
• Cell volume: 3947.9 ± 1.8 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No