Information card for entry 8103192

Structure parameters

• Chemical name: diaqua-(5-(4-carboxybenzyloxy)isophthalato)tricalcium(II)
• Formula: C32 H34 Ca3 O22
• Calculated formula: C32 H18 Ca3 O22
• Title of publication: Crystal structure of tetraaquabis(5-(4-carboxybenzyl-oxy)isophthalato)tricalcium(II) tetrahydrate, Ca3(H2O)4(C16H9O7)2 • 4H2O
• Authors of publication: Jing Li; Jian-Fang Ma
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 585
• a: 9.824 ± 0.005 Å
• b: 9.963 ± 0.005 Å
• c: 10.15 ± 0.005 Å
• α: 74.044 ± 0.005°
• β: 86.361 ± 0.005°
• γ: 78.328 ± 0.005°
• Cell volume: 935.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No