Information card for entry 7103118

Structure parameters

• Formula: C80 H52 I2 N6 Re6 S48 Se8
• Calculated formula: C80 H52 I2 N6 Re6 S48 Se8
• Title of publication: The 8 : 1 : 1 ternary hybrid framework in the system [EDT-TTF +][1,4-bis(iodoethynyl)benzene][Re6Se8(CN)6]4-: dual noncovalent expression of the octahedral halogen-bond hexa-acceptor nanonode.
• Authors of publication: Barrès, Anne-Lise; El-Ghayoury, Abdelkrim; Zorina, Leokadiya V; Canadell, Enric; Auban-Senzier, Pascale; Batail, Patrick
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 19
• Pages of publication: 2194 - 2196
• a: 12.8888 ± 0.0015 Å
• b: 14.3359 ± 0.001 Å
• c: 18.486 ± 0.002 Å
• α: 105.199 ± 0.007°
• β: 100.579 ± 0.007°
• γ: 106.384 ± 0.008°
• Cell volume: 3037.6 ± 0.5 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 significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No