Information card for entry 4302539

Structure parameters

• Formula: C44 H37 Gd N6 O12
• Calculated formula: C44 H37 Gd N6 O12
• SMILES: [Gd]1234(OC(=O)c5[n]1c(ccc5)c1oc5ccc(cc5[n]21)C)(OC(=O)c1[n]3c(ccc1)c1oc2ccc(cc2[n]41)C)(OC(=O)c1nc(ccc1)c1oc2c(n1)cc(cc2)C)([OH2])[OH2].CCO
• 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: 15.0055 ± 0.0002 Å
• b: 14.8825 ± 0.0003 Å
• c: 18.4058 ± 0.0004 Å
• α: 90°
• β: 94.8449 ± 0.0017°
• γ: 90°
• Cell volume: 4095.68 ± 0.13 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.278
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No