Information card for entry 7226385

Structure parameters

• Formula: C40 H38 Cd2 I4 N6 O4
• Calculated formula: C40 H38 Cd2 I4 N6 O4
• SMILES: c1(c2ccc([NH]3Cc4[n](cccc4)[Cd]43([I][Cd]3([I]4)(I)[NH](c4ccc(c5nc6ccccc6o5)cc4)Cc4[n]3cccc4)I)cc2)nc2ccccc2o1.OC.OC
• 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: 9.051 ± 0.005 Å
• b: 9.426 ± 0.005 Å
• c: 15.226 ± 0.005 Å
• α: 85.016 ± 0.005°
• β: 77.951 ± 0.005°
• γ: 62.098 ± 0.005°
• Cell volume: 1122.6 ± 0.9 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: 0.033
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No