Information card for entry 7105917

Structure parameters

• Common name: cyclised guanine organomercury adduct
• Formula: C8 H6 Cl Hg N5 O
• Calculated formula: C8 H6 Cl Hg N5 O
• SMILES: c1(nc(=O)c2c3n1C=C(Cn3cn2)[Hg]Cl)N
• Title of publication: Characterization of an unprecedented organomercury adduct via Hg(II)-mediated cyclization of N9-propargylguanine
• Authors of publication: N. Nagapradeep; Sandeep Verma
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1755
• a: 3.8929 ± 0.0013 Å
• b: 12.593 ± 0.004 Å
• c: 19.667 ± 0.006 Å
• α: 90°
• β: 94.034 ± 0.005°
• γ: 90°
• Cell volume: 961.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No