Information card for entry 8101698

Structure parameters

• Chemical name: bis[potassium(18-crown-6)] hexathiodiphosphate(V) acetonitrile disolvate
• Formula: C28 H54 K2 N2 O12 P2 S6
• Calculated formula: C28 H54 K2 N2 O12 P2 S6
• SMILES: [K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.S=P1([S-])SP(=S)([S-])S1.C(#N)C.C(#N)C
• Title of publication: Crystal structure of bis[(18-crown-6)potassium] hexathiodiphosphate(V) acetonitrile disolvate, [K(C~12~H~24~O~6~)]~2~(P~2~S~6~) · 2CH~3~CN
• Authors of publication: Gjikaj, M.; Adam, A.; Duewel, M.; Brockner, W.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 1
• Pages of publication: 67 - 68
• a: 8.3073 ± 0.0008 Å
• b: 17.07 ± 0.002 Å
• c: 16.176 ± 0.002 Å
• α: 90°
• β: 95.566 ± 0.008°
• γ: 90°
• Cell volume: 2283 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No