Information card for entry 7126579

Structure parameters

• Formula: C10 H13 Hg I N2 Se
• Calculated formula: C10 H13 Hg I N2 Se
• SMILES: [Hg](I)([Se]=C1N(c2c(N1C)cccc2)C)C
• Title of publication: Hg-C bond protonolysis by a functional model of bacterial enzyme organomercurial lyase MerB.
• Authors of publication: Karri, Ramesh; Das, Ranajit; Rai, Rakesh Kumar; Gopalakrishnan, Anaswara; Roy, Gouriprasanna
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 65
• Pages of publication: 9280 - 9283
• a: 8.4028 ± 0.0003 Å
• b: 18.7925 ± 0.0006 Å
• c: 8.9951 ± 0.0003 Å
• α: 90°
• β: 104.092 ± 0.001°
• γ: 90°
• Cell volume: 1377.67 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No