Information card for entry 7226387

Structure parameters

• Formula: C21 H15 Cd N5 O S2
• Calculated formula: C21 H15 Cd N5 O S2
• Title of publication: Cadmium (II) supramolecular complexes constructed from phenylbenzoxazole-based ligand: self-assembly, structural features and nonlinear optical properties
• Authors of publication: Zhang, Na; Liu, Dan; Zhang, Huihui; Yu, Jianhua; Wu, Zhichao; Zhu, Qiyong; zhou, Hongping
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.313 ± 0.005 Å
• b: 27.927 ± 0.005 Å
• c: 9.63 ± 0.005 Å
• α: 90 ± 0.005°
• β: 110.883 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2088.8 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No