Information card for entry 1541915

Structure parameters

• Formula: C80 H56 Co N2 O4
• Calculated formula: C80 H56 Co N2 O4
• SMILES: [Co]12(OC(=CC(=[O]1)/C=C/c1c3ccccc3cc3ccccc13)/C=C/c1c3ccccc3cc3ccccc13)(OC(=CC(=[O]2)/C=C/c1c2ccccc2cc2ccccc12)/C=C/c1c2ccccc2cc2ccccc12)([n]1ccccc1)[n]1ccccc1
• 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: 11.4437 ± 0.0011 Å
• b: 8.9623 ± 0.0009 Å
• c: 29.228 ± 0.003 Å
• α: 90°
• β: 94.705 ± 0.002°
• γ: 90°
• Cell volume: 2987.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0944
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No