Information card for entry 7033882

Structure parameters

• Formula: C20 H14 Cl Cu N3 O
• Calculated formula: C20 H14 Cl Cu N3 O
• SMILES: c12ccccc1[n]1c(c3c(cccc3)[N]3=Cc4c(cccc4)O[Cu]13Cl)[nH]2
• Title of publication: Metal ion-assisted ring-opening of a quinazoline-based chemosensor: detection of copper(ii) in aqueous media.
• Authors of publication: Cao, Wei; Zheng, Xiang-Jun; Fang, De-Cai; Jin, Lin-Pei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 11
• Pages of publication: 5191 - 5196
• a: 8.0639 ± 0.0006 Å
• b: 10.1882 ± 0.0008 Å
• c: 10.8585 ± 0.0009 Å
• α: 90.523 ± 0.001°
• β: 105.137 ± 0.001°
• γ: 94.415 ± 0.001°
• Cell volume: 858.19 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No