Information card for entry 2239300

Structure parameters

• Chemical name: Bis[bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(carbonato-κ^2^<i>O</i>,<i>O</i>')cobalt(III)] 2-{4-[(carboxylatomethyl)carbamoyl]benzamido}acetate hexahydrate
• Formula: C54 H54 Co2 N10 O18
• Calculated formula: C54 H54 Co2 N10 O18
• SMILES: C1(=O)O[Co]23([n]4c(c5cccc[n]25)cccc4)([n]2c(cccc2)c2[n]3cccc2)O1.N(CC(=O)[O-])C(=O)c1ccc(C(=O)NCC(=O)[O-])cc1.O.O.O.C1(=O)O[Co]23([n]4ccccc4c4cccc[n]34)([n]3ccccc3c3[n]2cccc3)O1.O.O.O
• Title of publication: Bis[bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(carbonato-κ^2^<i>O</i>,<i>O</i>')cobalt(III)] 2-{4-[(carboxylatomethyl)carbamoyl]benzamido}acetate hexahydrate
• Authors of publication: Pook, Niels-Patrick; Gjikaj, Mimoza; Adam, Arnold
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: m160 - m161
• a: 10.2198 ± 0.0013 Å
• b: 12.1702 ± 0.0015 Å
• c: 12.4767 ± 0.0015 Å
• α: 118.119 ± 0.009°
• β: 93.936 ± 0.01°
• γ: 101.84 ± 0.01°
• Cell volume: 1314.7 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes