Information card for entry 2204547

Structure parameters

• Chemical name: Diaquatris(nicotinato-κO)bis(1,10-phenanthroline-κ^2^N,N')neodymium(III) trihydrate
• Formula: C42 H38 N7 Nd O11
• Calculated formula: C42 H38 N7 Nd O11
• SMILES: [Nd]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)(OC(=O)c1cccnc1)(OC(=O)c1cnccc1)(OC(=O)c1cccnc1)([OH2])[OH2].O.O.O
• Title of publication: Diaquatris(nicotinato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N,N</i>')neodymium(III) trihydrate
• Authors of publication: Liu, Fu-Chen; Wang, Xiu-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: m1630 - m1632
• a: 9.066 ± 0.003 Å
• b: 12.924 ± 0.004 Å
• c: 17.854 ± 0.006 Å
• α: 84.894 ± 0.005°
• β: 80.659 ± 0.005°
• γ: 84.306 ± 0.005°
• Cell volume: 2048.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes