Information card for entry 4320331

Structure parameters

• Formula: C23.5 H13 Cl Cr0.5 O6.5 S16
• Calculated formula: C23.5 H13 Cl Cr0.5 O6.5 S16
• Title of publication: β''-(BEDT-TTF)4[(H3O)Cr(C2O4)3]CH2Cl2: Effect of Included Solvent on the Structure and Properties of a Conducting Molecular Charge-Transfer Salt
• Authors of publication: Samina Rashid; Scott S. Turner; Delphine Le Pevelen; Peter Day; Mark E. Light; Michael B. Hursthouse; Steven Firth; Robin J. H. Clark
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5304 - 5306
• a: 10.28 ± 0.0004 Å
• b: 19.7144 ± 0.0011 Å
• c: 34.7368 ± 0.0019 Å
• α: 90°
• β: 93.858 ± 0.003°
• γ: 90°
• Cell volume: 7023.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1498
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No