Information card for entry 7219745

Structure parameters

• Formula: C50 H42 Cd2 Cl2 N12 O4
• Calculated formula: C50 H42 Cd2 Cl2 N12 O4
• SMILES: c12c3cccc[n]3[Cd]34([n]1c(c1cccc[n]31)n(c2c1[n](cccc1)[Cd]12([n]3ccccc3c3[n]1c(c1cccc[n]21)c(n3C(=O)c1[nH+]cccc1)c1[n]4cccc1)Cl)C(=O)c1[nH+]cccc1)Cl.OC.OC
• Title of publication: A series of temperature-dependent CdII-complexes containing an important family of N-rich heterocycles from in situ conversion of pyridine-type Schiff base
• Authors of publication: Ou, Yan-Jun; Ding, Yu-Jia; Hong, Xu-Jia; Wei, Qin; Zheng, Zhi-Peng; Long, Yuhua; Cai, Prof. Yue-Peng; Yao, Xiangdong
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.516 ± 0.0008 Å
• b: 10.9133 ± 0.0009 Å
• c: 12.1129 ± 0.001 Å
• α: 94.787 ± 0.002°
• β: 90.019 ± 0.002°
• γ: 108.44 ± 0.002°
• Cell volume: 1188.71 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0853
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No