Information card for entry 7063189

Structure parameters

• Chemical name: dmdptz-Cu-Br2
• Formula: C15 H16 Br2 Cu N6 O
• Calculated formula: C15 H16 Br2 Cu N6 O
• SMILES: Br[Cu]12(Br)[n]3c(nc(nc3c3[n]2cccc3)N(C)C)c2[n]1cccc2.O
• Title of publication: Triazine-based mononuclear copper(ii) cis-dichloro and dibromo complexes as functional biomimetic model systems for phenoxazinone synthase and catecholase activities
• Authors of publication: Roy, Indrajit; Muley, Arabinda; Mathur, Shobhit; Verma, Anushka; Kumawat, Manoj Kumar; Maji, Somnath
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 26
• Pages of publication: 11647 - 11661
• a: 11.651 ± 0.011 Å
• b: 8.625 ± 0.008 Å
• c: 17.945 ± 0.016 Å
• α: 90°
• β: 93.08 ± 0.04°
• γ: 90°
• Cell volume: 1801 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• 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: 0.1096
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No