Information card for entry 2230302

Structure parameters

• Chemical name: Aquatrinitrato[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine]neodymium(III) dihydrate
• Formula: C18 H18 N9 Nd O12
• Calculated formula: C18 H18 N9 Nd O12
• SMILES: [Nd]12345([n]6ccccc6c6[n]1c(nc(n6)c1ccccn1)c1[n]2cccc1)(ON(=[O]4)=O)(ON(=[O]5)=O)(ON(=[O]3)=O)[OH2].O.O
• Title of publication: Aquatrinitrato[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine]neodymium(III) dihydrate
• Authors of publication: Zhou, Jin; Lu, Gan-Xiao; Zhang, Yan-Guang; Wei, Dan-Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m699
• a: 9.5799 ± 0.0005 Å
• b: 11.9688 ± 0.0007 Å
• c: 12.5711 ± 0.0006 Å
• α: 115.376 ± 0.005°
• β: 102.611 ± 0.004°
• γ: 94.659 ± 0.005°
• Cell volume: 1245.69 ± 0.13 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: 0.0471
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes