Information card for entry 2227107

Structure parameters

• Chemical name: Tris(2-amino-1,3-thiazole-κ<i>N</i>^3^)(7-oxabicyclo[2.2.1]heptane-2,3- dicarboxylato-κ^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)cadmium(II) dihydrate
• Formula: C17 H24 Cd N6 O7 S3
• Calculated formula: C17 H24 Cd N6 O7 S3
• SMILES: [Cd]12([O]3[C@@H]4[C@H](C(=O)O2)[C@H](C(=O)O1)[C@H]3CC4)([n]1c(scc1)N)([n]1c(scc1)N)[n]1c(scc1)N.O.O
• Title of publication: Tris(2-amino-1,3-thiazole-κ<i>N</i>^3^)(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-κ^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)cadmium(II) dihydrate
• Authors of publication: Wang, Na; Wu, Yi-Zhou; Lin, Qiu-Yue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m961 - m962
• a: 9.6457 ± 0.0003 Å
• b: 9.9255 ± 0.0003 Å
• c: 25.4653 ± 0.0009 Å
• α: 90°
• β: 101.98 ± 0.002°
• γ: 90°
• Cell volume: 2384.91 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes