Information card for entry 4306048

Structure parameters

• Formula: C78 H56 F18 N8 Nd2 O14
• Calculated formula: C78 H56 F18 N8 Nd2 O14
• SMILES: c12[n]3ccc[n]1[Nd]145([n]6c2[n]([Nd]2783([OH]C)([O]=C(c3ccccc3)C=C(O2)C(F)(F)F)([O]=C(c2ccccc2)C=C(O7)C(F)(F)F)OC(=CC(=[O]8)C(F)(F)F)c2ccccc2)ccc6)([OH]C)([O]=C(c2ccccc2)C=C(O1)C(F)(F)F)([O]=C(c1ccccc1)C=C(O4)C(F)(F)F)OC(=CC(=[O]5)C(F)(F)F)c1ccccc1.c1(ncccn1)c1ncccn1
• 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: 9.8931 ± 0.0004 Å
• b: 12.3048 ± 0.0007 Å
• c: 16.4237 ± 0.001 Å
• α: 101.91 ± 0.003°
• β: 103.016 ± 0.003°
• γ: 90.116 ± 0.003°
• Cell volume: 1903.53 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No