Information card for entry 7063188

Structure parameters

• Chemical name: dmdptz-CuCl2
• Formula: C16 H18 Cl2 Cu N6 O
• Calculated formula: C16 H18 Cl2 Cu N6 O
• SMILES: [Cu]12(Cl)(Cl)[n]3c(c4[n]2c(nc(n4)N(C)C)c2[n]1cccc2)cccc3.OC
• 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: 8.2703 ± 0.0007 Å
• b: 9.9089 ± 0.001 Å
• c: 12.7807 ± 0.0013 Å
• α: 71.309 ± 0.003°
• β: 73.3 ± 0.003°
• γ: 76.991 ± 0.003°
• Cell volume: 940.02 ± 0.16 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No