Information card for entry 7206143

Structure parameters

• Formula: C12 H14 I6 N2
• Calculated formula: C12 H14 I6 N2
• SMILES: c1cc(cc[n+]1C)c1cc[n+](cc1)C.[I-](I)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: 9.77 ± 0.002 Å
• b: 7.3538 ± 0.0014 Å
• c: 14.749 ± 0.003 Å
• α: 90°
• β: 92.324 ± 0.015°
• γ: 90°
• Cell volume: 1058.8 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No