Information card for entry 4346612

Structure parameters

• Formula: C48 H48 Hg N8 O15
• Calculated formula: C48 H48 Hg N8 O15
• SMILES: c12cccc[n]2[Hg]234([N](C1)(Cc1cccc[n]21)Cc1cc(=O)oc2cc(OC)c(OC)cc12)([OH2])[n]1c(cccc1)C[N]3(Cc1cccc[n]41)Cc1cc(=O)oc2cc(OC)c(OC)cc12.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Controlling the Fluorescence Response of PET Sensors via the Metal-Ion π-Contacting Ability of the Fluorophore: Coumarin, a Weaker π Contacter.
• Authors of publication: Nugent, Joseph W.; Reibenspies, Joseph H.; Hancock, Robert D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 20
• Pages of publication: 9976 - 9988
• a: 12.5438 ± 0.0011 Å
• b: 16.7705 ± 0.0014 Å
• c: 21.9486 ± 0.0019 Å
• α: 90°
• β: 98.684 ± 0.004°
• γ: 90°
• Cell volume: 4564.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No