Information card for entry 2101694

Structure parameters

• Formula: C22 H16 Cu N2 S18
• Calculated formula: C22 H16 Cu N2 S18
• Title of publication: Isothermal Compressibility and Pressure Dependence of the Crystal Structures of the Superconducting Charge-Transfer Salt κ-(BEDT-TTF)~2~Cu(NCS)~2~ [BEDT-TTF = Bis(ethylenedithio)tetrathiafulvalene]
• Authors of publication: Rahal, M.; Chasseau, D.; Gaultier, J.; Ducasse, L.; Kurmoo, M.; Day, P.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 159 - 167
• a: 16.228 ± 0.005 Å
• b: 8.442 ± 0.004 Å
• c: 13.113 ± 0.004 Å
• α: 90°
• β: 110.26 ± 0.01°
• γ: 90°
• Cell volume: 1685.3 ± 1.1 ų
• Cell temperature: 295 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.06
• Goodness-of-fit parameter for significantly intense reflections: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No