Information card for entry 7220205

Structure parameters

• Formula: C36 H26 Cd Cl2 N6 O2
• Calculated formula: C36 H26 Cd Cl2 N6 O2
• SMILES: [C@@H]1(Nc2c(c3[n](c4ccccc4n13)[Cd]([n]1c3c4c(cccc4)N[C@@H](n3c3c1cccc3)c1occc1)(Cl)Cl)cccc2)c1occc1.[C@H]1(Nc2c(c3[n](c4ccccc4n13)[Cd]([n]1c3c4c(cccc4)N[C@H](n3c3c1cccc3)c1occc1)(Cl)Cl)cccc2)c1occc1
• Title of publication: Binding sites-driving sensing properties of a quinazoline derivative with metal cations
• Authors of publication: Liu, Yang; Wang, Dan; Zheng, Xiangjun; Jin, Lin-Pei
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 18.732 ± 0.007 Å
• b: 9.935 ± 0.004 Å
• c: 17.851 ± 0.007 Å
• α: 90°
• β: 103.003 ± 0.007°
• γ: 90°
• Cell volume: 3237 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No