Information card for entry 7126576

Structure parameters

• Formula: C13 H16 N2 S Se
• Calculated formula: C13 H16 N2 S Se
• 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: 19.541 ± 0.005 Å
• b: 7.511 ± 0.0018 Å
• c: 20.264 ± 0.005 Å
• α: 90°
• β: 113.102 ± 0.007°
• γ: 90°
• Cell volume: 2735.7 ± 1.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No