Information card for entry 7059335

Structure parameters

• Formula: C29 H24 Co N3 O4
• Calculated formula: C29 H24 Co N3 O4
• SMILES: c12c3c(ccc[n]3[Co]34([n]5c6c(cccc6ccc5)O3)([n]3c5c(cccc5ccc3)O4)O2)ccc1.C(C)O
• Title of publication: Enhanced photocatalytic degradation of 2-thiobenzimidazole by the tris(8-quinolinolato)cobalt(iii) complex through peroxide adduct formation: theoretical and experimental investigations
• Authors of publication: Aguilar, Carlos Alberto Huerta; Narayanan, Jayanthi; López, José Abraham Balderas; Flores-Alamo, Marcos; Contreras, Enrique Fernando Velázquez; Gastélum, Karla Alejandra López; Alonzo, Fernando Rocha; Cabrera, Cristian Brayan Palacios; Cuevas, Alan Javier Santiago
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 4786 - 4797
• a: 11.1941 ± 0.0006 Å
• b: 12.9126 ± 0.0007 Å
• c: 16.5167 ± 0.0009 Å
• α: 90°
• β: 93.965 ± 0.005°
• γ: 90°
• Cell volume: 2381.7 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0877
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No