Information card for entry 7061976

Structure parameters

• Formula: C17 H15 Br Cu N3 O S
• Calculated formula: C17 H15 Br Cu N3 O S
• SMILES: [Cu]12(Oc3c(cc(Br)cc3)C=[N]1CCN2Cc1ccccc1)N=C=S
• Title of publication: Mononuclear copper(ii) Schiff base complexes as effective models for phenoxazinone synthase
• Authors of publication: Thennarasu, Abinaya Sushana; Mohammed, Thasnim P.; Sankaralingam, Muniyandi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 45
• Pages of publication: 21684 - 21694
• a: 9.534 ± 0.008 Å
• b: 13.267 ± 0.01 Å
• c: 14.527 ± 0.014 Å
• α: 90°
• β: 101.96 ± 0.03°
• γ: 90°
• Cell volume: 1798 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No