Information card for entry 7206141

Structure parameters

• Formula: C12 H14 I4 N2
• Calculated formula: C12 H14 I4 N2
• SMILES: c1cc(c2cc[n+](cc2)C)cc[n+]1C.[I-].I[I-]I
• Title of publication: Dimensional caging of polyiodides: cation-templated synthesis using bipyridinium salts
• Authors of publication: García, Marcos D.; Martí-Rujas, Javier; Metrangolo, Pierangelo; Peinador, Carlos; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Ursini, Maurizio
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 4411
• a: 9.5397 ± 0.001 Å
• b: 11.3337 ± 0.0011 Å
• c: 17.3668 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1877.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0169
• Weighted residual factors for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No