Information card for entry 7056969

Structure parameters

• Common name: Sn(1,2-HOPO) trihydrate
• Formula: C34 H40 N8 O15 Sn
• Calculated formula: C34 H38 N8 O15 Sn
• SMILES: c12cccc3C(=O)N4CCCCN5C(=O)c6cccc7n6=[O][Sn]68(O2)([O]=n13)([O]=n1c(C(=O)NCCC4)cccc1O6)(O7)[O]=n1c(C(=O)NCCC5)cccc1O8.O.O.O
• Title of publication: Toxic heavy metal ‒ Pb, Cd, Sn ‒ complexation by the octadentate hydroxypyridinonate ligand archetype 3,4,3-LI(1,2-HOPO)
• Authors of publication: Deblonde, Gauthier J.-P.; Lohrey, Trevor D.; An, Dahlia D.; Abergel, Rebecca J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 7649
• a: 16.0345 ± 0.0007 Å
• b: 17.0024 ± 0.0007 Å
• c: 13.3898 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3650.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No