Information card for entry 7226386

Structure parameters

• Formula: C19 H15 Br2 Cd N3 O
• Calculated formula: C19 H15 Br2 Cd N3 O
• 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: 7.3599 ± 0.001 Å
• b: 8.8756 ± 0.0012 Å
• c: 15.374 ± 0.002 Å
• α: 78.357 ± 0.001°
• β: 80.819 ± 0.002°
• γ: 81.586 ± 0.002°
• Cell volume: 964.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No