Information card for entry 7059738

Structure parameters

• Formula: C18 H14 Cl2 Cu N4 O
• Calculated formula: C18 H14 Cl2 Cu N4 O
• SMILES: [Cu]12(Cl)(Cl)[N](=Cc3n(c4c([n]13)cccc4)C)c1c3[n]2cccc3ccc1.O
• 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: 8.706 ± 0.006 Å
• b: 9.442 ± 0.008 Å
• c: 11.725 ± 0.009 Å
• α: 94.12 ± 0.05°
• β: 98 ± 0.04°
• γ: 109.84 ± 0.05°
• Cell volume: 890.4 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2084
• Weighted residual factors for all reflections included in the refinement: 0.2289
• 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