Information card for entry 7704983

Structure parameters

• Formula: C32 H22 Cl2 Hg N2 O4
• Calculated formula: C32 H22 Cl2 Hg N2 O4
• SMILES: [Hg](Cl)(Cl)([n]1cc(ccc1)C(=O)Oc1c2c(ccc1)cccc2)[n]1cc(C(=O)Oc2cccc3c2cccc3)ccc1
• Title of publication: Coordination chemistry of mercury(ii) halide complexes: a combined experimental, theoretical and (ICSD & CSD) database study on the relationship between inorganic and organic units.
• Authors of publication: Samie, Ali; Salimi, Alireza; Garrison, Jered C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 34
• Pages of publication: 11859 - 11877
• a: 7.908 ± 0.0003 Å
• b: 12.6688 ± 0.0004 Å
• c: 14.1413 ± 0.0004 Å
• α: 81.825 ± 0.003°
• β: 85.712 ± 0.003°
• γ: 89.731 ± 0.003°
• Cell volume: 1398.4 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No