Information card for entry 2311582

Structure parameters

• Chemical name: Tetraaquatrinitratoneodymium(III)‒3-amino-1,2,4-triazine (1:3)
• Formula: C9 H20 N15 Nd O13
• Calculated formula: C9 H20 N15 Nd O13
• SMILES: [Nd]123([O]=N(=O)O1)([OH2])([OH2])([OH2])([O]=N(=O)O2)([OH2])ON(=[O]3)=O.n1nc(N)ncc1.n1nc(N)ncc1.n1nc(N)ncc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetra-aqua-trinitrato-neodymium(III) with 3-amino-1,2,4-triazine.
• Authors of publication: Sangeetha, Ramalingam; Balasubramani, Kasthuri; Jose Kavitha, Savaridasson; Hemamalini, Madhukumar
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 9
• Pages of publication: 1309 - 1313
• a: 8.0279 ± 0.0005 Å
• b: 10.8496 ± 0.0005 Å
• c: 15.1239 ± 0.0008 Å
• α: 102.228 ± 0.002°
• β: 96.148 ± 0.002°
• γ: 102.764 ± 0.002°
• Cell volume: 1239.11 ± 0.12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0213
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No