Information card for entry 7033884

Structure parameters

• Formula: C46 H42 Cd2 N6 O8
• Calculated formula: C46 H42 Cd2 N6 O8
• SMILES: c12ccccc1[n]1c(c3c([N]4=Cc5c([O]6[Cd]14([OH]C)([O]1c4c(C=[N]7c8c(c9[n](c%10c(cccc%10)[nH]9)[Cd]617([OH]C)OC(=O)C)cccc8)cccc4)OC(=O)C)cccc5)cccc3)[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: 11.6328 ± 0.0006 Å
• b: 12.3461 ± 0.0006 Å
• c: 14.6072 ± 0.0007 Å
• α: 90°
• β: 90.262 ± 0.001°
• γ: 90°
• Cell volume: 2097.86 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No