Information card for entry 2219872

Structure parameters

• Chemical name: catena-Poly[[[tetrakis(μ-2-butenoato)dicopper(II)]-μ-2-butenoato- [diaqua(2-butenoato)holmium(III)]-di-μ-2-butenoato- [diaqua(2-butenoato)holmium(III)]-μ-2-butenoato] trihydrate]
• Formula: C40 H64 Cu2 Ho2 O27
• Calculated formula: C40 H50 Cu2 Ho2 O27
• SMILES: [Ho]1234([O]5[Ho]67([O]=C(O6)/C=C/C)([O]=C(O7)/C=C/C)([O]=C5/C=C/C)([O]2C(/C=C/C)=[O]1)([OH2])[OH2])(OC(=[O]4)/C=C/C)([OH2])([OH2])[O](C(=[O]3)/C=C/C)[Cu]1234[Cu]([O]=C(/C=C/C)O1)(OC(=[O]2)/C=C/C)([O]=C(/C=C/C)O3)[O](C(=[O]4)/C=C/C)[Ho]1234(OC(=[O]4)/C=C/C)([O]=C(O3)/C=C/C)([OH2])([OH2])[O]3[Ho]45([O]=C(O4)/C=C/C)([O]=C3/C=C/C)([O]2C(/C=C/C)=[O]1)([OH2])([OH2])[O](C(=[O]5)/C=C/C)[Cu]1234[Cu]([O]=C(/C=C/C)O1)(OC(=[O]2)/C=C/C)([O]=C(/C=C/C)O3)OC(=[O]4)/C=C/C.O.O.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[tetrakis(μ-2-butenoato)dicopper(II)]-μ-2-butenoato-[diaqua(2-butenoato)holmium(III)]-di-μ-2-butenoato-[diaqua(2-butenoato)holmium(III)]-μ-2-butenoato] trihydrate]
• Authors of publication: Perec, Mireille; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m1463 - m1464
• a: 13.8856 ± 0.0017 Å
• b: 22.078 ± 0.003 Å
• c: 19.846 ± 0.003 Å
• α: 90°
• β: 107.152 ± 0.002°
• γ: 90°
• Cell volume: 5813.5 ± 1.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes