Information card for entry 1501472

Structure parameters

• Formula: C45 H35 Cl Hg N4 O7
• Calculated formula: C45 H35 Cl Hg N4 O7
• SMILES: [Hg]1234(OC5=C(Oc6c(C5=[O]1)cccc6)c1ccccc1)[n]1ccccc1C[N]2(Cc1[n]3c(ccc1)c1ccccc1)Cc1[n]4c(ccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Photochemically-induced dioxygenase-type CO-release reactivity of Group 12 metal flavonolate complexes
• Authors of publication: Katarzyna Grubel; Brynna J. Laughlin; Thora R. Maltais; Rhett C. Smith; Atta M. Arif; Lisa M. Berreau
• Journal of publication: Chemical Communications
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 37
• Pages of publication: 10431 - 10433
• a: 11.4117 ± 0.0002 Å
• b: 16.3761 ± 0.0002 Å
• c: 20.9794 ± 0.0003 Å
• α: 90°
• β: 95.007 ± 0.0009°
• γ: 90°
• Cell volume: 3905.65 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0565
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No