Information card for entry 7039051

Structure parameters

• Formula: C12 H11 K N4 O4
• Calculated formula: C12 H11 K N4 O4
• SMILES: c1nc(c(cc1)N)C(=O)[O-].[K+].c1(C(=O)O)ncccc1N
• Title of publication: Hydrogen bond-assisted aggregation-induced emission and application in the detection of the Zn(ii) ion.
• Authors of publication: Wang, Dan; Li, Shu-Mu; Li, Yu-Fei; Zheng, Xiang-Jun; Jin, Lin-Pei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8316 - 8319
• a: 8.135 ± 0.008 Å
• b: 11.441 ± 0.012 Å
• c: 14.604 ± 0.015 Å
• α: 90°
• β: 98.293 ± 0.017°
• γ: 90°
• Cell volume: 1345 ± 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: 0.0735
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No