Information card for entry 8101732

Structure parameters

• Chemical name: aqua-15-crown-5-sodium bis(1,2-dicyanoethene-1,2-dithiolato-S,S')cuprate(II)
• Formula: C18 H22 Cu N4 Na O6 S4
• Calculated formula: C18 H22 Cu N4 Na O6 S4
• SMILES: [Cu]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[Na]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5)[OH2]
• Title of publication: Crystal structure of aqua-15-crown-5-sodium bis(1,2-dicyanoethene-1,2- dithiolato-S,S')cuprate(II), [Na(C~10~H~20~O~5~)(H~2~O)][Cu(C~4~N~2~S~2~)~2~]
• Authors of publication: Feng, S.-C.; Li, D.-C.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 194 - 196
• a: 7.342 ± 0.002 Å
• b: 23.138 ± 0.008 Å
• c: 15.896 ± 0.005 Å
• α: 90°
• β: 99.257 ± 0.006°
• γ: 90°
• Cell volume: 2665.2 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1043
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No