Information card for entry 7028339

Structure parameters

• Formula: C39 H42 Cd Cl2 N6 O11
• Calculated formula: C39 H42 Cd Cl2 N6 O11
• SMILES: [Cd]12345[N]6(CC[N]1(CC[N]2(CC6)Cc1[n]5c2ccc(OC)cc2cc1)Cc1[n]4c2ccc(OC)cc2cc1)Cc1[n]3c2ccc(OC)cc2cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Quinoline-attached triazacyclononane (TACN) derivatives as fluorescent zinc sensors.
• Authors of publication: Mikata, Yuji; Nodomi, Yuki; Kizu, Asako; Konno, Hideo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 4
• Pages of publication: 1684 - 1690
• a: 21.944 ± 0.006 Å
• b: 9.938 ± 0.003 Å
• c: 18.534 ± 0.005 Å
• α: 90°
• β: 107.02 ± 0.003°
• γ: 90°
• Cell volume: 3864.9 ± 1.9 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No