Information card for entry 1541916

Structure parameters

• Formula: C81 H55 Cl3 Co N2 O4
• Calculated formula: C81 H55 Cl3 Co N2 O4
• SMILES: [Co]123([O]=C(/C=C/c4c5ccccc5cc5ccccc45)C=C(O1)/C=C/c1c4ccccc4cc4ccccc14)([O]=C(/C=C/c1c4ccccc4cc4ccccc14)C=C(O2)\C=C\c1c2ccccc2cc2ccccc12)[n]1ccccc1c1[n]3cccc1.C(Cl)(Cl)Cl
• Title of publication: Multiscale study of mononuclear CoIISMMs based on curcuminoid ligands
• Authors of publication: Díaz-Torres, Raúl; Menelaou, Melita; Roubeau, Olivier; Sorrenti, Alessandro; Brandariz-de-Pedro, Guillem; Sañudo, E. Carolina; Teat, Simon J.; Fraxedas, Jordi; Ruiz, Eliseo; Aliaga-Alcalde, Núria
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2793
• a: 17.249 ± 0.003 Å
• b: 16.9 ± 0.003 Å
• c: 22.44 ± 0.004 Å
• α: 90°
• β: 108.612 ± 0.003°
• γ: 90°
• Cell volume: 6199.3 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.155
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No