Information card for entry 7126578

Structure parameters

• Formula: C32 H50 Hg N8 O11 Se4
• Calculated formula: C32 H50 Hg N8 O11 Se4
• SMILES: [Hg]([Se]=C1N(C=CN1C)CCCC(=O)[O-])([Se]=C1N(C=CN1CCCC(=O)O)C)([Se]=C1N(C)C=CN1CCCC(=O)O)[Se]=C1N(CCCC(=O)[O-])C=CN1C.O.O.O
• 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: 23.3194 ± 0.0007 Å
• b: 14.8183 ± 0.0003 Å
• c: 16.3857 ± 0.0004 Å
• α: 90°
• β: 129.828 ± 0.001°
• γ: 90°
• Cell volume: 4348.4 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No