Information card for entry 1565298

Structure parameters

• Formula: C22 H24 Cd N9 O9
• Calculated formula: C22 H24 Cd N9 O9
• SMILES: [Cd]12([OH2])([O]=CN(C)C)(ON(=O)=O)[n]3ccccc3C(=[N]1N1C(=O)c3ccccc3NC1c1[n]2cccc1)N.O=N(=O)[O-]
• Title of publication: Role of non-covalent interactions to dictate chiral selective self-assembly in Ni(II), Cu(II) and Cd(II) complexes of a racemic 1,2-dihydroquinazolinone ligand
• Authors of publication: Mandal, Arkalekha; Ghosh, Subhendu; Nath, Bhaskar; Patel, Bhisma Kumar
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 503
• Pages of publication: 119399
• a: 9.0312 ± 0.0002 Å
• b: 10.9975 ± 0.0003 Å
• c: 16.3166 ± 0.0005 Å
• α: 99.557 ± 0.002°
• β: 93.746 ± 0.002°
• γ: 106.265 ± 0.002°
• Cell volume: 1523.38 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No