Information card for entry 4321275

Structure parameters

• Formula: C28 H34 Gd N11 O13
• Calculated formula: C28 H34 Gd N11 O13
• SMILES: [Gd]12345([O]=N6=C([N](=O)C(C6(C)C)(C)C)c6[n]1c1ccccc1[nH]6)([O]=N1=C([N](=O)C(C1(C)C)(C)C)c1[n]2c2ccccc2[nH]1)(ON(=[O]3)=O)([O]=N(=O)O5)ON(=[O]4)=O
• Title of publication: Ligand-Centered Near-Infrared Luminescence from Lanthanide Complexes with Chelating Nitronyl Nitroxide Free Radicals
• Authors of publication: Christophe Lescop; Dominique Luneau; Guillaume Bussière; Myriam Triest; Christian Reber
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3740 - 3741
• a: 19.1831 ± 0.001 Å
• b: 13.16 ± 0.0007 Å
• c: 14.4107 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3638 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for all reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.0528
• Goodness-of-fit parameter for all reflections: 0.393
• Goodness-of-fit parameter for significantly intense reflections: 0.404
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No