Information card for entry 4516999

Structure parameters

• Formula: C84 H54 Cd3 N6 O18
• Calculated formula: C84 H54 Cd3 N6 O18
• SMILES: c1ccc2c3[n]1[Cd]14([O]=C(O1)c1ccc(C=O)cc1)([O]=C(O[Cd]15([n]6cccc7ccc8c(c67)[n]1ccc8)([O]=C(O5)c1ccc(C=O)cc1)[O]=C(O4)c1ccc(cc1)C=O)c1ccc(cc1)C=O)[n]1c3c(cc2)ccc1.[Cd]123([n]4c5c6[n]1cccc6ccc5ccc4)([O]=C(O2)c1ccc(cc1)C=O)[O]=C(O3)c1ccc(cc1)C=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: 16.1308 ± 0.0005 Å
• b: 23.6787 ± 0.0007 Å
• c: 9.7385 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3719.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No