Information card for entry 1563988

Structure parameters

• Formula: C40 H30 Cd N2 O4
• Calculated formula: C40 H30 Cd N2 O4
• SMILES: [Cd]12([O]=C(c3ccccc3)C=C(O1)c1ccccc1)([n]1ccc(c3ccncc3)cc1)([O]=C(c1ccccc1)C=C(O2)c1ccccc1)[n]1ccc(c2cc[n]([Cd]34([O]=C(c5ccccc5)C=C(O3)c3ccccc3)[O]=C(c3ccccc3)C=C(O4)c3ccccc3)cc2)cc1
• Title of publication: Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies
• Authors of publication: Marandi, Farzin; Moeini, Keyvan; Alizadeh, Fereshteh; Mardani, Zahra; Quah, Ching Kheng; Loh, Wan-Sin; Woollins, J. Derek
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2018
• Journal volume: 482
• Pages of publication: 717 - 725
• a: 10.9938 ± 0.0009 Å
• b: 25.635 ± 0.003 Å
• c: 11.8497 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3339.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No