Information card for entry 7023100

Structure parameters

• Formula: C46 H42 Cd Cl2 N6 O8
• Calculated formula: C46 H42 Cd Cl2 N6 O8
• SMILES: [C@@H]12CCCC[C@@H]2[N]23[Cd]45([N]1(Cc1ccc6ccccc6[n]41)Cc1[n]5c4ccccc4cc1)([n]1c(C2)ccc2ccccc12)[n]1c(C3)ccc2ccccc12.[C@H]12CCCC[C@H]2[N]23[Cd]45([N]1(Cc1ccc6ccccc6[n]41)Cc1[n]5c4ccccc4cc1)([n]1c(C2)ccc2ccccc12)[n]1c(C3)ccc2ccccc12.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Quinoline-based fluorescent zinc sensors with enhanced fluorescence intensity, Zn/Cd selectivity and metal binding affinity by conformational restriction.
• Authors of publication: Mikata, Yuji; Sato, Yumi; Takeuchi, Saaya; Kuroda, Yasuko; Konno, Hideo; Iwatsuki, Satoshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 26
• Pages of publication: 9688 - 9698
• a: 15.659 ± 0.0006 Å
• b: 20.5854 ± 0.0005 Å
• c: 13.7274 ± 0.0005 Å
• α: 90°
• β: 112.878 ± 0.0014°
• γ: 90°
• Cell volume: 4076.9 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No