Information card for entry 2206350

Structure parameters

• Chemical name: bis{bis[2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18- triene]potassium(I)} bis(2-thioxo-4,5-dihydro-1,3-dithiole-4,5-dithiolato)zinc(II)
• Formula: C62 H80 K2 O20 S10 Zn
• Calculated formula: C62 H80 K2 O20 S10 Zn
• SMILES: [Zn]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[K]12345678([O]9c%10ccccc%10[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1c2ccccc2[O]5CC[O]6CC[O]7CC[O]8CC1.[K]12345678([O]9c%10ccccc%10[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1c2ccccc2[O]5CC[O]6CC[O]7CC[O]8CC1
• Title of publication: Bis{bis[2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene]potassium(I)} bis(2-thioxo-4,5-dihydro-1,3-dithiole-4,5-dithiolato)zinc(II)
• Authors of publication: Jie Liu; Jun-Hong Zhang; Da-Qi Wang; Jian-Min Dou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m1652 - m1654
• a: 10.9614 ± 0.0012 Å
• b: 16.1352 ± 0.0017 Å
• c: 22.026 ± 0.002 Å
• α: 98.832 ± 0.002°
• β: 94.633 ± 0.003°
• γ: 103.5 ± 0.002°
• Cell volume: 3715.4 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.153
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes