Information card for entry 7101252

Structure parameters

• Common name: diiodotetrathiafulvalene-hexanuclear-rhenium-seleno-cyanide tetraphenylphosphonium complex
• Formula: C30 H21 I N3 P Re3 S2 Se4
• Calculated formula: C30 H21 I N3 P Re3 S2 Se4
• 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: 12.618 ± 0.005 Å
• b: 12.87 ± 0.03 Å
• c: 13.317 ± 0.008 Å
• α: 92.24 ± 0.09°
• β: 106.25 ± 0.03°
• γ: 90.97 ± 0.1°
• Cell volume: 2074 ± 5 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: 0.2516
• Residual factor for significantly intense reflections: 0.1025
• Weighted residual factors for significantly intense reflections: 0.2486
• Weighted residual factors for all reflections included in the refinement: 0.3525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No