Information card for entry 7023099

Structure parameters

• Formula: C49 H54 Cl2 Cu N6 O11
• Calculated formula: C49 H42 Cl2 Cu N6 O11
• SMILES: [Cu]1234[N]([C@H]5[C@H]([N]1(Cc1[n]4c4ccccc4cc1)Cc1nc4ccccc4cc1)CCCC5)(Cc1[n]2c2ccccc2cc1)Cc1[n]3c2ccccc2cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC.OC.[Cu]1234[N]([C@@H]5[C@@H]([N]1(Cc1[n]4c4ccccc4cc1)Cc1nc4ccccc4cc1)CCCC5)(Cc1[n]2c2ccccc2cc1)Cc1[n]3c2ccccc2cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC.OC
• 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: 18.493 ± 0.005 Å
• b: 12.269 ± 0.003 Å
• c: 20.647 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4685 ± 2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No