Information card for entry 7101253

Structure parameters

• Common name: iodo-ethylenedithiotetrathiafulvalene-hexanuclear-rhenium- selenocyanide tetraphenylphosphonium complex
• Formula: C26 H18.33 I N2 P0.67 Re2 S6 Se2.67
• Calculated formula: C26 H18 I N2 P0.666667 Re2 S6 Se2.66667
• Title of publication: Balancing framework densification with charged, halogen-bonded-π-conjugated linkages: [PPh4]2{[E-TTF‒I2][Re6Se8(CN)6]} versus [PPh4]2[EDT-TTF‒I]2{[EDT-TTF‒I][Re6Se8(CN)6]}
• Authors of publication: Ranganathan, Anupama; El-Ghayoury, Abdelkrim; Mézière, Cécile; Harté, Etienne; Clérac, Rodolphe; Batail, Patrick
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 27
• Pages of publication: 2878 - 2880
• a: 12.86 ± 0.001 Å
• b: 13.371 ± 0.001 Å
• c: 16.23 ± 0.001 Å
• α: 65.92 ± 0.01°
• β: 74.42 ± 0.01°
• γ: 74.69 ± 0.01°
• Cell volume: 2416.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No