Information card for entry 4346413

Structure parameters

• Formula: C56 H88 Br2 Co2 N12 O4
• Calculated formula: C56 H88 Br2 Co2 N12 O4
• SMILES: C1(=CC(=[N]2CC[N]3=C(C=C(O[Co]423([n]2ccn(c2)CCCCCCCCCCn2cc[n](c2)[Co]235([N](=C(C=C(C)O3)C)CC[N]2=C(C=C(O5)C)C)[n]2ccn(c2)CCCCCCCCCCn2cc[n]4c2)O1)C)C)C)C.[Br-].[Br-]
• Title of publication: Tuning cobalt(III) Schiff base complexes as activated protein inhibitors.
• Authors of publication: Heffern, Marie C.; Reichova, Viktorie; Coomes, Joseph L.; Harney, Allison S.; Bajema, Elizabeth A.; Meade, Thomas J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 9066 - 9074
• a: 14.082 ± 0.0006 Å
• b: 23.4788 ± 0.001 Å
• c: 9.2804 ± 0.0004 Å
• α: 90°
• β: 109.007 ± 0.003°
• γ: 90°
• Cell volume: 2901.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.96 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: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No