Information card for entry 7032233

Structure parameters

• Formula: C37 H39 Cl2 N7 O9 Zn
• Calculated formula: C37 H39 Cl2 N7 O9 Zn
• SMILES: [Zn]12345[N](CC[N]1(Cc1[n]4cccc1)Cc1[n]5ccc4ccccc14)(Cc1[n]2cccc1)Cc1[n]3ccc2ccccc12.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=CN(C)C
• Title of publication: Zinc-specific intramolecular excimer formation in TQEN derivatives: fluorescence and zinc binding properties of TPEN-based hexadentate ligands.
• Authors of publication: Mikata, Yuji; Takeuchi, Saaya; Higuchi, Eri; Ochi, Ayaka; Konno, Hideo; Yanai, Kazuma; Sato, Shin-Ichiro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 43
• Pages of publication: 16377 - 16386
• a: 13.4515 ± 0.0013 Å
• b: 18.682 ± 0.0017 Å
• c: 14.9345 ± 0.0014 Å
• α: 90°
• β: 97.4707 ± 0.0011°
• γ: 90°
• Cell volume: 3721.2 ± 0.6 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No