Information card for entry 4340907

Structure parameters

• Formula: C27 H23 N5 O6 Zn
• Calculated formula: C27 H23 N5 O6 Zn
• SMILES: [Zn]123(ON(=O)=[O]1)(ON(=O)=O)[n]1c(cccc1)C[N]2(Cc1[n]3cccc1)Cc1c2ccccc2cc2ccccc12
• Title of publication: The Effect of π Contacts between Metal Ions and Fluorophores on the Fluorescence of PET Sensors: Implications for Sensor Design for Cations and Anions.
• Authors of publication: Nugent, Joseph W.; Lee, Hyunjung; Lee, Hee-Seung; Reibenspies, Joseph H.; Hancock, Robert D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9014 - 9026
• a: 15.1541 ± 0.0007 Å
• b: 12.0215 ± 0.0005 Å
• c: 15.4235 ± 0.0007 Å
• α: 90°
• β: 118.795 ± 0.002°
• γ: 90°
• Cell volume: 2462.3 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No