Information card for entry 7103119

Structure parameters

• Formula: C10 H4 I2
• Calculated formula: C10 H4 I2
• SMILES: IC#Cc1ccc(C#CI)cc1
• 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: 4.2376 ± 0.0003 Å
• b: 17.3316 ± 0.0013 Å
• c: 7.1027 ± 0.0005 Å
• α: 90°
• β: 95.632 ± 0.007°
• γ: 90°
• Cell volume: 519.14 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1314
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No