Information card for entry 7052104

Structure parameters

• Formula: C18 H44 O34 S6 Y2
• Calculated formula: C18 H44 O34 S6 Y2
• SMILES: [Y]1([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c2c(S(=O)(=O)O1)cccc2.c1(c(cccc1)S(=O)(=O)[O-])S(=O)(=O)[O-].O.O.[Y]1([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c2c(cccc2)S(=O)(=O)O1.O.O
• Title of publication: Structural versatility in hydrated rare earth(iii) 1,2-benzenedisulfonates
• Authors of publication: Deacon, Glen B.; Harika, Rita; Junk, Peter C.; Skelton, Brian W.; White, Allan H.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 634
• a: 7.6984 ± 0.0004 Å
• b: 34.311 ± 0.002 Å
• c: 8.5293 ± 0.0005 Å
• α: 90°
• β: 111.463 ± 0.001°
• γ: 90°
• Cell volume: 2096.7 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections: 1.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No