Information card for entry 7023097

Structure parameters

• Formula: C47 H46 Cl2 N6 O9 Zn
• Calculated formula: C47 H45 Cl2 N6 O9 Zn
• SMILES: [Zn]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.[Zn]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
• 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: 11.522 ± 0.003 Å
• b: 11.821 ± 0.003 Å
• c: 17.615 ± 0.004 Å
• α: 102.86 ± 0.003°
• β: 94.7431 ± 0.0016°
• γ: 112.892 ± 0.002°
• Cell volume: 2116.2 ± 0.9 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No