Information card for entry 2231405

Structure parameters

• Chemical name: Di-μ-but-2-enoato-bis[diaquabis(but-2-enoato)neodymium(III)] 2,6-diaminopurine disolvate
• Formula: C34 H50 N12 Nd2 O16
• Calculated formula: C34 H50 N12 Nd2 O16
• SMILES: c1(nc(c2c(n1)[nH]cn2)N)N.C1(=[O][Nd]234(O1)([O]=C(/C=C/C)O3)([O]=C(/C=C/C)[O]4[Nd]134([O]=C(/C=C/C)O1)([O]=C(/C=C/C)O3)([O]=C(/C=C/C)[O]24)([OH2])[OH2])([OH2])[OH2])/C=C/C.c1(nc(c2c(n1)[nH]cn2)N)N
• Title of publication: Di-μ-but-2-enoato-bis[diaquabis(but-2-enoato)neodymium(III)] 2,6-diaminopurine disolvate
• Authors of publication: Atria, Ana María; Astete, Alan; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1191 - m1192
• a: 8.6441 ± 0.0002 Å
• b: 11.1173 ± 0.0003 Å
• c: 13.3944 ± 0.0003 Å
• α: 101.23 ± 0.009°
• β: 107.522 ± 0.011°
• γ: 106.591 ± 0.01°
• Cell volume: 1119.49 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0258
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes