Information card for entry 1564009

Structure parameters

• Formula: C12 H10 N6
• Calculated formula: C12 H10 N6
• SMILES: n1ccc(cc1)c1nnc(n1N)c1ccncc1
• Title of publication: A luminescent zinc(II) coordination polymer as a highly selective and sensitive chemosensor for Fe(III) cation and Cr(VI) anions detection in aqueous solution
• Authors of publication: Li, Ling; Deng, Zhao-Yang; Xie, Xin; Zou, Ji-Yong; You, Sheng-Yong; Chen, Kai-Hong; Le, Jin-Feng
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 513
• Pages of publication: 119940
• a: 13.1496 ± 0.0004 Å
• b: 7.0195 ± 0.0002 Å
• c: 11.7924 ± 0.0004 Å
• α: 90°
• β: 106.259 ± 0.003°
• γ: 90°
• Cell volume: 1044.95 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No