Information card for entry 2201402

Structure parameters

• Chemical name: trans-Bis(2-amino-5-methyl-1,3,4-thiadiazole-N)-bis(benzene-1-carboxylato-O- 3,5-dicarboxylic acid)copper(II) dihydrate
• Formula: C24 H24 Cu N6 O14 S2
• Calculated formula: C24 H24 Cu N6 O14 S2
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O[Cu]([n]1c(sc(n1)C)N)([n]1c(sc(n1)C)N)OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.O.O
• Title of publication: <i>trans</i>-Bis(2-amino-5-methyl-1,3,4-thiadiazole-κ<i>N</i>)bis(3,5-dicarboxybenzoato-κ<i>O</i>)copper(II) dihydrate
• Authors of publication: Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: m577 - m579
• a: 8.4671 ± 0.0004 Å
• b: 8.7971 ± 0.0005 Å
• c: 11.6748 ± 0.0006 Å
• α: 112.096 ± 0.004°
• β: 90.354 ± 0.003°
• γ: 110.549 ± 0.002°
• Cell volume: 744.84 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No