Information card for entry 2214457

Structure parameters

• Chemical name: Di-μ~2~-aqua-bis[aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^N,N')(4- nitrobenzoato-κO)cadmium(II)] bis(4-nitrobenzoate)
• Formula: C40 H36 Cd2 N12 O20 S4
• Calculated formula: C40 H36 Cd2 N12 O20 S4
• SMILES: [Cd]12([OH2][Cd]3([OH2]2)([OH2])([n]2c(csc2N)c2csc([n]32)N)OC(=O)c2ccc(cc2)N(=O)=O)([OH2])([n]2c(c3csc([n]13)N)csc2N)OC(=O)c1ccc(cc1)N(=O)=O.c1c(ccc(c1)N(=O)=O)C(=O)[O-].c1(ccc(cc1)N(=O)=O)C(=O)[O-]
• Title of publication: Di-μ~2~-aqua-bis[aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')(4-nitrobenzoato-κ<i>O</i>)cadmium(II)] bis(4-nitrobenzoate)
• Authors of publication: Guang-Hua Chen; Yuan-Yuan Lin; Yan-Ping Yu; Bing-Xin Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1915 - m1916
• a: 7.6045 ± 0.001 Å
• b: 10.7869 ± 0.0014 Å
• c: 16.118 ± 0.002 Å
• α: 97.741 ± 0.001°
• β: 102.6 ± 0.001°
• γ: 100.817 ± 0.001°
• Cell volume: 1245.9 ± 0.3 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: 0.039
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes