Information card for entry 7126581

Structure parameters

• Formula: C22 H26 N4 S2 Se2
• Calculated formula: C22 H26 N4 S2 Se2
• SMILES: [Se]=C1N(c2c(N1C)cccc2)CCCSSCCCN1c2c(N(C1=[Se])C)cccc2
• 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: 10.3331 ± 0.0009 Å
• b: 11.4023 ± 0.001 Å
• c: 12.0379 ± 0.0009 Å
• α: 64.466 ± 0.003°
• β: 79.758 ± 0.003°
• γ: 68.943 ± 0.003°
• Cell volume: 1193.89 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No