Information card for entry 7027926

Structure parameters

• Formula: C60 H54 Gd N13 O13 S3
• Calculated formula: C60 H40 Gd N13 O13 S3
• SMILES: [Gd]12(OS(=O)(=O)c3ccc(cc3)N=Nc3ccc(cc3)N)(OS(=O)(=O)c3ccc(N=Nc4ccc(N)cc4)cc3)([OH2])([n]3c4c(ccc3)ccc3c4[n]2ccc3)(OS(=O)(=O)c2ccc(N=Nc3ccc(N)cc3)cc2)[n]2c3c4[n]1cccc4ccc3ccc2.O.O.O
• Title of publication: Systematic investigation on the coordination chemistry of a sulfonated monoazo dye: Ligand-dominated d- and f-block derivatives
• Authors of publication: Lü, Jian; Gao, Shui-Ying; Lin, Jing-Xiang; Shi, Lin-Xi; Cao, Rong; Batten, Stuart R.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 11
• Pages of publication: 1944 - 1953
• a: 39.812 ± 0.008 Å
• b: 11.0386 ± 0.0017 Å
• c: 30.43 ± 0.006 Å
• α: 90°
• β: 117.098 ± 0.002°
• γ: 90°
• Cell volume: 11905 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7000736
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No