Information card for entry 7038745

Structure parameters

• Formula: C46 H51 Cl3 N6 O17 Zn2
• Calculated formula: C46 H40 Cl3 N6 O17 Zn2
• SMILES: [Zn]123([O]4[Zn]56([OH2])[N](CC4C[N]1(Cc1[n]2ccc2ccccc12)Cc1[n]3ccc2ccccc12)(Cc1[n]5ccc2ccccc12)Cc1[n]6ccc2ccccc12)[OH]C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC
• Title of publication: OFF-ON-OFF fluorescent response of N,N,N',N'-tetrakis(1-isoquinolylmethyl)-2-hydroxy-1,3-propanediamine (1-isoHTQHPN) toward Zn(2.).
• Authors of publication: Mikata, Yuji; Ohnishi, Risa; Ugai, Anna; Konno, Hideo; Nakata, Yasushi; Hamagami, Ikuko; Sato, Shin-Ichiro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7250 - 7257
• a: 11.275 ± 0.003 Å
• b: 18.349 ± 0.005 Å
• c: 12.715 ± 0.003 Å
• α: 90°
• β: 110.275 ± 0.003°
• γ: 90°
• Cell volume: 2467.6 ± 1.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No