Information card for entry 2232214

Structure parameters

• Chemical name: Bis[5-(4-bromophenyl)-4-(<i>tert</i>-butoxycarbonyl)pyrrolidine-2- carboxylato]copper(II) dihydrate
• Formula: C32 H42 Br2 Cu N2 O10
• Calculated formula: C32 H42 Br2 Cu N2 O10
• SMILES: O.Brc1ccc([C@@H]2[C@@H](C[C@@H]3C(=O)O[Cu]4([NH]23)[NH]2[C@H]([C@H](C[C@H]2C(=O)O4)C(=O)OC(C)(C)C)c2ccc(Br)cc2)C(=O)OC(C)(C)C)cc1.O
• Title of publication: Bis[5-(4-bromophenyl)-4-(<i>tert</i>-butoxycarbonyl)pyrrolidine-2-carboxylato]copper(II) dihydrate
• Authors of publication: Kudryavtsev, Konstantin V.; Churakov, Andrei V.; Dogan, Ozdemir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1623
• a: 15.251 ± 0.006 Å
• b: 10.555 ± 0.004 Å
• c: 10.541 ± 0.004 Å
• α: 90°
• β: 90.423 ± 0.006°
• γ: 90°
• Cell volume: 1696.8 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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 all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes