Information card for entry 2202848

Structure parameters

• Chemical name: Aqua(N,N',N'',N'''-tetrakis(2-hydroxyethyl)-1,4,7,10- tetrazacyclododecane)praseodymium(III) hexanitratopraseodymate(III) dihydrate
• Formula: C16 H42 N10 O25 Pr2
• Calculated formula: C16 H42 N10 O25 Pr2
• SMILES: [Pr]123456(ON(=O)=[O]1)(ON(=O)=[O]2)(ON(=O)=[O]3)(ON(=O)=[O]4)(ON(=O)=[O]5)ON(=O)=[O]6.[Pr]1234567[N]8([OH2])(CC[OH]1)CC[N]2(CC[OH]3)CC[N]4(CC[OH]5)CC[N]6(CC8)CC[OH]7.O.O
• Title of publication: Aqua(<i>N,N</i>',<i>N</i>'',<i>N</i>'''-tetrakis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododecane)praseodymium(III) hexanitratopraseodymate(III) dihydrate
• Authors of publication: Richards-Johnson, Roxan U.; Kahwa, Ishenkumba A.; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: m742 - m744
• a: 15.5786 ± 0.0003 Å
• b: 14.4453 ± 0.0003 Å
• c: 15.5995 ± 0.0003 Å
• α: 90°
• β: 99.749 ± 0.001°
• γ: 90°
• Cell volume: 3459.78 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes