Information card for entry 7032231

Structure parameters

• Formula: C34 H40 N6 O4
• Calculated formula: C34 H40 N6 O4
• SMILES: c1cc2c(CN(Cc3ncccc3)CCN(Cc3nccc4ccccc34)Cc3ncccc3)nccc2cc1.O.O.O.O
• 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: 9.4162 ± 0.0008 Å
• b: 14.2496 ± 0.0009 Å
• c: 11.872 ± 0.0012 Å
• α: 90°
• β: 105.124 ± 0.004°
• γ: 90°
• Cell volume: 1537.8 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No