Information card for entry 7041394

Structure parameters

• Formula: C47 H42 Cl3 N7 O14 Zn2
• Calculated formula: C47 H42 Cl3 N7 O14 Zn2
• SMILES: [Zn]1234[OH][Zn]56([OH2])[N](Cc7[n]1c(ccc7)C[N]2(Cc1[n]3ccc2ccccc12)Cc1[n]4ccc2ccccc12)(Cc1[n]5ccc2ccccc12)Cc1[n]6ccc2ccccc12.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Replacement of quinolines with isoquinolines affords target metal ion switching from Zn(2+) to Cd(2+) in the fluorescent sensor TQLN (N,N,N',N'-tetrakis(2-quinolylmethyl)-2,6-bis(aminomethyl)pyridine).
• Authors of publication: Mikata, Yuji; Takekoshi, Ayaka; Kaneda, Minori; Konno, Hideo; Yasuda, Keiko; Aoyama, Masato; Tamotsu, Satoshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 632 - 637
• a: 11.02 ± 0.004 Å
• b: 12.924 ± 0.005 Å
• c: 19.504 ± 0.008 Å
• α: 93.355 ± 0.006°
• β: 97.139 ± 0.005°
• γ: 99.558 ± 0.005°
• Cell volume: 2709.1 ± 1.8 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.089
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No