Information card for entry 1565299

Structure parameters

• Formula: C44 H46 Cd2 N26 O4
• Calculated formula: C44 H46 Cd2 N26 O4
• SMILES: c12ccccc2N[C@@H]2N(C1=O)[N]1[Cd]3([n]4c2cccc4)(N=N#N)([n]2ccccc2C=1N)[N]([Cd]12([n]4ccccc4C(=[N]1N1C(=O)c4ccccc4N[C@@H]1c1[n]2cccc1)N)(N=N#N)[N]3=N#N)=N#N.O=CN(C)C.O=CN(C)C
• 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: 9.4746 ± 0.0004 Å
• b: 13.4468 ± 0.0004 Å
• c: 21.0201 ± 0.0006 Å
• α: 90°
• β: 98.983 ± 0.003°
• γ: 90°
• Cell volume: 2645.18 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No