Information card for entry 7105919

Structure parameters

• Common name: 7-protonated 9-propargylguanine
• Formula: C8 H10 Cl N5 O6
• Calculated formula: C8 H10 Cl N5 O6
• SMILES: Cl(=O)(=O)(=O)[O-].O=c1[nH]c(N)nc2n(c[nH+]c12)CC#C.O
• 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: 7.481 ± 0.0018 Å
• b: 13.111 ± 0.003 Å
• c: 13.431 ± 0.003 Å
• α: 72.577 ± 0.004°
• β: 84.086 ± 0.005°
• γ: 76.667 ± 0.004°
• Cell volume: 1222.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0818
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No