Information card for entry 4516997

Structure parameters

• Formula: C40 H34 Cl2 Cu N6 O8
• Calculated formula: C40 H34 Cl2 Cu N6 O8
• SMILES: C(=O)(c1ccc(cc1)/C=N/O)O.c1[n]2c3c(cc1)ccc1c3[n](ccc1)[Cu]12(Cl)[n]2cccc3c2c2[n]1cccc2cc3.O.[Cl-].C(=O)(c1ccc(cc1)/C=N/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: 13.6241 ± 0.0005 Å
• b: 19.7951 ± 0.0009 Å
• c: 15.5784 ± 0.0006 Å
• α: 90°
• β: 107.568 ± 0.004°
• γ: 90°
• Cell volume: 4005.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No