Information card for entry 2007922

Structure parameters

• Chemical name: Catena-[(3-hydroxypropionato)pentaaquoyttrium(III)] Bromide Chloride
• Formula: C3 H15 Br Cl O8 Y
• Calculated formula: C3 H13 Br Cl O8 Y
• SMILES: [Y]1(OC(=O)CC[OH]1)([OH2])([OH2])([OH2])([OH2])([OH2])[O]=C(CC[OH]1)O[Y]1([OH2])([OH2])([OH2])([OH2])[OH2].[Br-].[Cl-].[Br-].[Cl-]
• Title of publication: Metal Alkoxycarboxylate Complexes. II. Poly[diaquabis(3-hydroxypropionato)yttrium(III)] Bromide and <i>catena</i>-Poly[pentaaqua(3-hydroxypropionato)yttrium(III)] Bromide Chloride
• Authors of publication: Mague, Joel T.; Apblett, Allen W.; Todorova, Galina
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1784 - 1787
• a: 7.564 ± 0.002 Å
• b: 11.619 ± 0.002 Å
• c: 14.361 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1262.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for all reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No