Information card for entry 4516998

Structure parameters

• Formula: C20 H22 Cl Cu N3 O8
• Calculated formula: C20 H22 Cl Cu N3 O8
• SMILES: [Cu]12(Cl)([O]=C(c3ccc(C(=O)[O-])cc3)N[OH]2)[n]2c3c4[n]1cccc4ccc3ccc2.O.O.O.O
• Title of publication: Copper(II), Zinc(II), and Cadmium(II) Formylbenzoate Complexes: Reactivity and Emission Properties.
• Authors of publication: Nath, Jitendra; Tarai, Arup; Baruah, Jubaraj B.
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 19
• Pages of publication: 18444 - 18455
• a: 13.3912 ± 0.0013 Å
• b: 13.7749 ± 0.0009 Å
• c: 13.12 ± 0.0016 Å
• α: 90°
• β: 116.239 ± 0.014°
• γ: 90°
• Cell volume: 2170.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No