Information card for entry 4302542

Structure parameters

• Formula: C41 H33 Gd N6 O10 S3
• Calculated formula: C41 H33 Gd N6 O10 S3
• SMILES: [Gd]1234(OC(=O)c5[n]1c(ccc5)c1sc5ccccc5[n]21)(OC(=O)c1[n]3c(ccc1)c1sc2ccccc2[n]41)(OC(=O)c1nc(ccc1)c1sc2c(n1)cccc2)([OH2])[OH2].OCC.O
• Title of publication: Benzothiazole- and Benzoxazole-Substituted Pyridine-2-Carboxylates as Efficient Sensitizers of Europium Luminescence
• Authors of publication: Jean-Claude G. Bünzli; Nail M. Shavaleev; Rosario Scopelliti; Frédéric Gumy
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6178 - 6191
• a: 12.1389 ± 0.0018 Å
• b: 14.609 ± 0.002 Å
• c: 14.7884 ± 0.0019 Å
• α: 117.95 ± 0.015°
• β: 91.869 ± 0.011°
• γ: 112.461 ± 0.015°
• Cell volume: 2067.7 ± 0.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2859
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.758
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No