Information card for entry 7059075

Structure parameters

• Formula: C14 H14 Co N4 O2 S2
• Calculated formula: C14 H14 Co N4 O2 S2
• SMILES: [n]12c(cccc1)C[OH][Co]12(N=C=S)([n]2c(cccc2)C[OH]1)N=C=S
• Title of publication: Exploring solvent dependent catecholase activity in transition metal complexes: an experimental and theoretical approach
• Authors of publication: I., Mantasha; Shahid, M.; Kumar, Manjeet; Ansari, Azaj; Akhtar, Muhammad Nadeem; AlDamen, Murad A.; Song, You; Ahmad, Musheer; Khan, Ishaat M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 4
• Pages of publication: 1371 - 1388
• a: 11.4021 ± 0.0003 Å
• b: 8.2603 ± 0.0002 Å
• c: 17.7971 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1676.22 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No