Information card for entry 4306140

Structure parameters

• Formula: C54 H48 N9 O6 Pr
• Calculated formula: C54 H48 N9 O6 Pr
• SMILES: [Pr]123456(Oc7cccc8c7[n]1c(cc8)c1[n]2c2c(n1C)cccc2)(Oc1cccc2c1[n]3c(cc2)c1[n]4c2c(n1C)cccc2)Oc1cccc2c1[n]5c(cc2)c1[n]6c2c(n1C)cccc2.OC(C)C.O.O
• Title of publication: Near-Infrared Luminescence of Nine-Coordinate Neodymium Complexes with Benzimidazole-Substituted 8-Hydroxyquinolines
• Authors of publication: Nail M. Shavaleev; Rosario Scopelliti; Frédéric Gumy; Jean-Claude G. Bünzli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9055 - 9068
• a: 15.771 ± 0.003 Å
• b: 18.094 ± 0.004 Å
• c: 16.589 ± 0.003 Å
• α: 90°
• β: 101.61 ± 0.03°
• γ: 90°
• Cell volume: 4637 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1758
• Residual factor for significantly intense reflections: 0.1011
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No