Information card for entry 7053690

Structure parameters

• Formula: C20.5 H18 Cl N O2 S9
• Calculated formula: C20.5 H18 Cl N O2 S9
• Title of publication: Synthetic strategies for preparing BEDT-TTF derivatives functionalised with metal ion binding groups
• Authors of publication: Wang, Qiang; Day, Peter; Griffiths, Jon-Paul; Nie, Hui; Wallis, John D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 1790
• a: 7.8542 ± 0.0001 Å
• b: 11.982 ± 0.0002 Å
• c: 14.1992 ± 0.0003 Å
• α: 90.439 ± 0.001°
• β: 92.745 ± 0.001°
• γ: 101.822 ± 0.001°
• Cell volume: 1306.22 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No