Information card for entry 4337710

Structure parameters

• Formula: C30 H28 Cd N6 O4
• Calculated formula: C30 H28 Cd N6 O4
• SMILES: c1([N]2[Cd]3(Oc4c(C=2)cccc4)([OH]C)([N](=Cc2ccccc2O3)c2[nH]c3ccccc3n2)[OH]C)[nH]c2ccccc2n1
• Title of publication: A Highly Selective Chemosensor for Al(III) and Zn(II) and Its Coordination with Metal Ions.
• Authors of publication: Cao, Wei; Zheng, Xiang-Jun; Sun, Ji-Ping; Wong, Wing-Tak; Fang, De-Cai; Zhang, Jia-Xin; Jin, Lin-Pei
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 3012 - 3021
• a: 6.8046 ± 0.0006 Å
• b: 8.767 ± 0.0008 Å
• c: 23.3292 ± 0.0018 Å
• α: 90°
• β: 99.518 ± 0.002°
• γ: 90°
• Cell volume: 1372.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No