Information card for entry 7059076

Structure parameters

• Formula: C14 H14 N4 Ni O2 S2
• Calculated formula: C14 H14 N4 Ni O2 S2
• 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: 14.0162 ± 0.0006 Å
• b: 8.1198 ± 0.0004 Å
• c: 14.9569 ± 0.0007 Å
• α: 90°
• β: 103.838 ± 0.001°
• γ: 90°
• Cell volume: 1652.82 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No