Information card for entry 4306365

Structure parameters

• Common name: (EDT-TTF-I2)2 Cd1.5(NCS)4, CH3CN, H2O
• Formula: C22 H12 Cd1.5 I4 N5 O S16
• Calculated formula: C22 H11 Cd1.5 I4 N5 O S16
• Title of publication: Anionic Layered Networks Reconstructed from [Cd(SCN)3]\ιnfty-Chains in Pseudo One-Dimensional Conducting Salts of Halogenated Tetrathiafulvalenes
• Authors of publication: Marc Fourmigué; Pascale Auban-Senzier
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9979 - 9986
• a: 8.7957 ± 0.0001 Å
• b: 12.9571 ± 0.0002 Å
• c: 19.6473 ± 0.0004 Å
• α: 104.318 ± 0.008°
• β: 95.757 ± 0.001°
• γ: 95.4859 ± 0.0001°
• Cell volume: 2141.74 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No