Information card for entry 4120085

Structure parameters

• Formula: C216 H160 Fe4 N8 O68 P8 Pt4 S8
• Calculated formula: C216 H160 Fe4 N8 O68 P8 Pt4 S8
• SMILES: C12=C3c4ccccc4C(c4ccccc34)=C3SC4=C(S3)c3cc[n](cc3)[Pt]3([n]5ccc(C6=C(c7cc[n](cc7)[Pt]7([n]8ccc4cc8)[P]([c]48[cH]9[cH]%10[cH]%11[cH]4[Fe]4%12%13%1489%10%11[c]8([P]7(c7ccccc7)c7ccccc7)[cH]4[cH]%12[cH]%13[cH]%148)(c4ccccc4)c4ccccc4)SC(=C4c7ccccc7C(c7ccccc47)=C4SC7=C(S4)c4cc[n]([Pt]8([n]9ccc(C(=C(S2)c2cc[n](cc2)[Pt]2([n]%10ccc7cc%10)[P]([c]7%10[cH]%11[cH]%12[cH]%13[cH]7[Fe]7%14%15%16%10%11%12%13[c]%10([P]2(c2ccccc2)c2ccccc2)[cH]7[cH]%14[cH]%15[cH]%16%10)(c2ccccc2)c2ccccc2)S1)cc9)[P]([c]12[cH]7[cH]9[cH]%10[cH]1[Fe]1%11%12%13279%10[c]2([cH]1[cH]%11[cH]%12[cH]%132)[P]8(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)cc4)S6)cc5)[P]([c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([P]3(c3ccccc3)c3ccccc3)[cH]1[cH]7[cH]8[cH]92)(c1ccccc1)c1ccccc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Self-Assembled Containers Based on Extended Tetrathiafulvalene
• Authors of publication: Sébastien Bivaud; Sébastien Goeb; Vincent Croué; Paul I. Dron; Magali Allain; Marc Sallé
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10018 - 10021
• a: 20.05 ± 0.007 Å
• b: 23.801 ± 0.001 Å
• c: 29.706 ± 0.005 Å
• α: 90°
• β: 109.59 ± 0.02°
• γ: 90°
• Cell volume: 13355 ± 5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.4583
• Residual factor for significantly intense reflections: 0.1559
• Weighted residual factors for significantly intense reflections: 0.349
• Weighted residual factors for all reflections included in the refinement: 0.5275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No