Information card for entry 4306138

Structure parameters

• Formula: C20 H18 Cl N3 O
• Calculated formula: C20 H18 Cl N3 O
• SMILES: Clc1ccc2nc(n(c2c1)CCCC)c1nc2c(cc1)cccc2O
• 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: 21.57 ± 0.004 Å
• b: 9.4787 ± 0.0019 Å
• c: 16.852 ± 0.003 Å
• α: 90°
• β: 99 ± 0.03°
• γ: 90°
• Cell volume: 3403.1 ± 1.1 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: 0.2635
• Residual factor for significantly intense reflections: 0.1184
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No