Information card for entry 7244622

Structure parameters

• Formula: C40 H46 Cd N4 O9
• Calculated formula: C40 H46 Cd N4 O9
• SMILES: [Cd]123([O]=C(O1)/C(NC(=O)C)=C/c1ccccc1)([O]=C(O2)/C(NC(=O)C)=C/c1ccccc1)[n]1cccc2ccc4ccc[n]3c4c12.OCC.OCC.OCC
• Title of publication: Influence of a series of pyridine ligands on the structure and photophysical properties of Cd(ii) complexes
• Authors of publication: Ejarque, Daniel; Calvet, Teresa; Font-Bardia, Mercè; Pons, Josefina
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 15.1674 ± 0.0004 Å
• b: 16.9696 ± 0.0004 Å
• c: 15.2451 ± 0.0004 Å
• α: 90°
• β: 98.59 ± 0.001°
• γ: 90°
• Cell volume: 3879.84 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No