Information card for entry 2005401

Structure parameters

• Chemical name: 1,4-Dimethyl-Pyridinium bis(6,7-dihydro-5H-1,4-dithiepin-2,3-dithiolato) Cuprate (III)
• Formula: C17 H22 Cu N S8
• Calculated formula: C17 H22 Cu N S8
• Title of publication: 1,4-Dimethylpyridinium Bis(6,7-dihydro-5<i>H</i>-1,4-dithiepine-2,3-dithiolato-<i>S</i>,<i>S</i>')cuprate(III)
• Authors of publication: Fun, H.-K.; Sivakumar, K.; Zuo, J.-L.; You, F.; You, X.-Z.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2153 - 2155
• a: 10.2145 ± 0.0007 Å
• b: 8.9516 ± 0.0006 Å
• c: 12.5214 ± 0.0008 Å
• α: 90°
• β: 96.77 ± 0.006°
• γ: 90°
• Cell volume: 1136.93 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections: 0.1332
• Weighted residual factors for significantly intense reflections: 0.1255
• Goodness-of-fit parameter for all reflections: 0.957
• Goodness-of-fit parameter for significantly intense reflections: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No