Information card for entry 4111488

Structure parameters

• Formula: C54 H96 N3 O19.5 Sn3
• Calculated formula: C54 H87 N3 O19.5 Sn3
• SMILES: c1c2ccc3C(=O)O[Sn]4(CCCC)([n]13)(OC(=[O]4)c1c[n]3c(cc1)C(=O)O[Sn]13(CCCC)(OC(=[O]1)c1c[n]3c(cc1)C(=O)O[Sn]13(CCCC)(OC2=[O]1)([O])CCCC)([O])CCCC)([O])CCCC.C(CC)O.O.C(CC)O.O.C(CC)O.O
• Title of publication: Self-Assembly of Diorganotin(IV) Oxides (R = Me,nBu, Ph) and 2,5-Pyridinedicarboxylic Acid to Polymeric and Trinuclear Macrocyclic Hybrids with Porous Solid-State Structures: Influence of Substituents and Solvent on the Supramolecular Structure
• Authors of publication: Reyes García-Zarracino; Herbert Höpfl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 3120 - 3130
• a: 25.1483 ± 0.001 Å
• b: 25.1483 ± 0.001 Å
• c: 25.1483 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15904.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No