Information card for entry 7220204

Structure parameters

• Formula: C40 H32 Cd N6 O6
• Calculated formula: C40 H32 Cd N6 O6
• SMILES: c12c(n3c(c4ccccc4N[C@H]3c3occc3)[n]1[Cd]13([n]4c5ccccc5n5c4c4ccccc4N[C@H]5c4occc4)(OC(=[O]1)C)OC(=[O]3)C)cccc2.c12c(n3c(c4ccccc4N[C@@H]3c3occc3)[n]1[Cd]13([n]4c5ccccc5n5c4c4ccccc4N[C@@H]5c4occc4)(OC(=[O]1)C)OC(=[O]3)C)cccc2
• 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: 18.697 ± 0.003 Å
• b: 10.549 ± 0.0018 Å
• c: 18.017 ± 0.003 Å
• α: 90°
• β: 110.149 ± 0.003°
• γ: 90°
• Cell volume: 3336.1 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No