Information card for entry 4306047

Structure parameters

• Formula: C106 H88 N4 Nd2 O14
• Calculated formula: C106 H88 N4 Nd2 O14
• SMILES: c12[n]3ccc[n]2[Nd]245([n]6c1[n]([Nd]1783([O]=C(C=C(O1)c1ccccc1)c1ccccc1)(OC(=CC(=[O]7)c1ccccc1)c1ccccc1)(OC(=CC(=[O]8)c1ccccc1)c1ccccc1)[O]1CCCC1)ccc6)([O]1CCCC1)([O]=C(C=C(O2)c1ccccc1)c1ccccc1)(OC(=CC(=[O]4)c1ccccc1)c1ccccc1)OC(=CC(=[O]5)c1ccccc1)c1ccccc1
• Title of publication: Structural Diversity in Neodymium Bipyrimidine Compounds with Near Infrared Luminescence: from Mono- and Binuclear Complexes to Metal-Organic Frameworks
• Authors of publication: Gaël Zucchi; Olivier Maury; Pierre Thuéry; Michel Ephritikhine
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10398 - 10406
• a: 9.7576 ± 0.0005 Å
• b: 15.2085 ± 0.0009 Å
• c: 29.2564 ± 0.0014 Å
• α: 90°
• β: 92.128 ± 0.003°
• γ: 90°
• Cell volume: 4338.6 ± 0.4 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: 0.0285
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No