Information card for entry 1565031

Structure parameters

• Formula: C38 H47 Cl2 Hg N5 O8
• Calculated formula: C38 H47 Cl2 Hg N5 O8
• SMILES: C1C[N]2(CC[N]3(CC[N]4(CC[N]1(Cc1ccccc1)[Hg]234[N]#CC)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Exciplex formation as an approach to selective Copper(II) fluorescent sensors
• Authors of publication: Correia, Bruna B.; Brown, Thomas R.; Reibenspies, Joseph H.; Lee, Hee-Seung; Hancock, Robert D.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 506
• Pages of publication: 119544
• a: 12.8207 ± 0.0007 Å
• b: 13.2099 ± 0.0007 Å
• c: 23.133 ± 0.0012 Å
• α: 90°
• β: 101.236 ± 0.003°
• γ: 90°
• Cell volume: 3842.7 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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 all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No