Information card for entry 4511382

Structure parameters

• Formula: C120 H228 I2 N12 O30 Sn6
• Calculated formula: C120 H228 I2 N12 O30 Sn6
• SMILES: C1(O[Sn](OC(=O)c2c(C(=O)O[Sn](CCCC)(OC(=O)c3c(C(O[Sn](CCCC)(OC(=O)c4c(C(=O)O[Sn](CCCC)(OC(=O)c5c(C(O[Sn](CCCC)(OC(=O)c6c(C(=O)O[Sn](CCCC)(OC(=O)c7c1n(c[n+]7C)C)(CCCC)CCCC)n(c[n+]6C)C)(CCCC)CCCC)=O)n(c[n+]5C)C)(CCCC)CCCC)n(c[n+]4C)C)(CCCC)CCCC)[O])n(c[n+]3C)C)(CCCC)CCCC)n(c[n+]2C)C)(CCCC)(CCCC)CCCC)=O.[I-].OC.OC.OC.[I-].OC.OC.OC
• Title of publication: A Hexameric Hexagonal Organotin Macrocycle. Supramolecular Entrapment of an Iodide‒Iodide Short Contact
• Authors of publication: Mohapatra, Chandrajeet; Tripathi, Sarita; Anantharaman, Ganapathi; Chandrasekhar, Vadapalli
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3182
• a: 26.535 ± 0.005 Å
• b: 26.535 ± 0.005 Å
• c: 20.282 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 12367 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No