Information card for entry 2215305

Structure parameters

• Chemical name: catena-Poly[[[diaqua(3-nitrobenzoato-κ^2^O,O')erbium(III)]-di-μ-3-\ nitrobenzoato-κ^4^O:O'] 2,2'-diamino-4,4'-bi-1,3-thiazole]
• Formula: C27 H22 Er N7 O14 S2
• Calculated formula: C27 H22 Er N7 O14 S2
• SMILES: [Er]12([OH2])([OH2])(OC(=[O]1)c1cc(N(=O)=O)ccc1)[O]=C(O[Er]1([OH2])([OH2])(OC(=[O]1)c1cc(N(=O)=O)ccc1)([O]=C(O2)c1cc(N(=O)=O)ccc1)(OC(=O)c1cc(N(=O)=O)ccc1)OC(=O)c1cc(N(=O)=O)ccc1)c1cc(N(=O)=O)ccc1.n1c(csc1N)c1csc(N)n1.n1c(csc1N)c1csc(N)n1
• Title of publication: <i>catena</i>-Poly[[[diaqua(3-nitrobenzoato-κ^2^<i>O</i>,<i>O</i>')erbium(III)]-di-μ-3-nitrobenzoato-κ^4^<i>O</i>:<i>O</i>'] 2,2'-diamino-4,4'-bi-1,3-thiazole]
• Authors of publication: Bing-Xin Liu; Guang-Hua Chen; Liang-Jun Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m2263 - m2264
• a: 9.6739 ± 0.0007 Å
• b: 12.993 ± 0.001 Å
• c: 14.5927 ± 0.0011 Å
• α: 68.148 ± 0.001°
• β: 86.352 ± 0.001°
• γ: 75.553 ± 0.001°
• Cell volume: 1647.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes