Information card for entry 2017380

Structure parameters

• Chemical name: tetra-μ-but-2-enoato-bis[diaqua(μ~2~-but-2-enoato)holmium(III)]‒2,6- diaminopurine (1/2)
• Formula: C34 H50 Ho2 N12 O16
• Calculated formula: C34 H50 Ho2 N12 O16
• SMILES: c1(nc(c2c(n1)[nH]cn2)N)N.C1(=[O][Ho]345(O1)([O]=C(/C=C/C)O3)([O]=C(/C=C/C)[O]4[Ho]234(OC(=[O]2)/C=C/C)([O]=C(/C=C/C)O3)([O]=C(/C=C/C)[O]54)([OH2])[OH2])([OH2])[OH2])/C=C/C.c1(nc(c2c(n1)[nH]cn2)N)N
• Title of publication: Two isomorphous crotonatolanthanide complexes: tetra-μ-but-2-enoato-bis[diaqua(but-2-enoato)Ln]‒2,6-diaminopurine (1/2) (Ln = Dy and Ho)
• Authors of publication: Atria, Ana María; Astete, Alan; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m411 - m414
• a: 8.644 ± 0.002 Å
• b: 11.141 ± 0.003 Å
• c: 13.412 ± 0.003 Å
• α: 101.36 ± 0.003°
• β: 107.537 ± 0.004°
• γ: 106.518 ± 0.004°
• Cell volume: 1122.9 ± 0.5 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: 0.0311
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.349
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No