Information card for entry 7059736

Structure parameters

• Formula: C16 H15 Cl2 Cu N3 O
• Calculated formula: C16 H15 Cl2 Cu N3 O
• SMILES: [Cu]12(Cl)(Cl)[N](=Cc3[n]1cccc3)c1c3[n]2cccc3ccc1.OC
• Title of publication: Aerobic oxidation of 2-aminophenol catalysed by a series of mononuclear copper(ii) complexes: phenoxazinone synthase-like activity and mechanistic study
• Authors of publication: Podder, Nirmalya; Mandal, Sukanta
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 12793 - 12805
• a: 9.575 ± 0.005 Å
• b: 8.789 ± 0.005 Å
• c: 19.045 ± 0.005 Å
• α: 90°
• β: 96.14 ± 0.005°
• γ: 90°
• Cell volume: 1593.5 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0884
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1351
• 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