Information card for entry 2017941

Structure parameters

• Chemical name: Bis(2,6-diamino-1<i>H</i>-purin-3-ium) di-μ-croconato- κ^3^<i>O<i>,<i>O<i>':<i>O<i>'';κ^3^<i>O<i>:<i>O<i>',<i>O<i>''- bis[tetraaqua(croconato-κ^2^<i>O<i>,<i>O<i>')neodymium(III)]
• Formula: C30 H30 N12 Nd2 O28
• Calculated formula: C30 H30 N12 Nd2 O28
• SMILES: C12=C(O[Nd]34([OH2])([OH2])(OC5=C(O3)C(C(=O)C5=O)=[O][Nd]35(OC6=C(O3)C(C(=O)C6=O)=[O]4)(OC3=C(O5)C(=O)C(=O)C3=O)([OH2])([OH2])([OH2])[OH2])(O2)([OH2])[OH2])C(=O)C(=O)C1=O.c1nc2c(c(nc([nH+]2)N)N)[nH]1.c1nc2c(c(nc([nH+]2)N)N)[nH]1
• Title of publication: Bis(2,6-diamino-1<i>H</i>-purin-3-ium) di-μ-croconato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'';κ^3^<i>O</i>:<i>O</i>',<i>O</i>''-bis[tetraaqua(croconato-κ^2^<i>O</i>,<i>O</i>')neodymium(III)]
• Authors of publication: Atria, Ana María; Morel, Mauricio; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m17 - m21
• a: 9.0999 ± 0.0005 Å
• b: 9.5912 ± 0.0005 Å
• c: 12.3272 ± 0.0007 Å
• α: 89.133 ± 0.003°
• β: 69.418 ± 0.002°
• γ: 82.74 ± 0.003°
• Cell volume: 998.66 ± 0.1 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: 0.0339
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes