Information card for entry 7126575

Structure parameters

• Formula: C11 H13 N2 S Se
• Calculated formula: C11 H14 N2 S Se
• SMILES: [Se]=C1N(c2ccccc2N1C)CCCS
• 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: 7.3132 ± 0.0005 Å
• b: 15.406 ± 0.001 Å
• c: 10.7773 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1214.25 ± 0.13 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No