Information card for entry 7704990

Structure parameters

• Formula: C32 H22 Br2 Hg N2 O4
• Calculated formula: C32 H22 Br2 Hg N2 O4
• SMILES: c1cccc2c(cccc12)OC(=O)c1c[n](ccc1)[Hg](Br)(Br)[n]1cc(C(=O)Oc2cccc3ccccc23)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: 8.0059 ± 0.0002 Å
• b: 12.7359 ± 0.0003 Å
• c: 28.1343 ± 0.0008 Å
• α: 90°
• β: 92.936 ± 0.002°
• γ: 90°
• Cell volume: 2864.87 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No