Information card for entry 4324919

Structure parameters

• Common name: 9-(2-thiocyanatoethyl)adenine_protonated
• Formula: C8 H9 Cl N6 O4 S
• Calculated formula: C8 H9 Cl N6 O4 S
• SMILES: S(CCn1c2nc[nH+]c(c2nc1)N)C#N.Cl(=O)(=O)(=O)[O-]
• Title of publication: Adenine Coordination around a Cu6I6 Core
• Authors of publication: Rajneesh Kumar Prajapati; Sandeep Verma
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3180 - 3182
• a: 8.8797 ± 0.0015 Å
• b: 9.2294 ± 0.0016 Å
• c: 15.799 ± 0.003 Å
• α: 90°
• β: 104.813 ± 0.003°
• γ: 90°
• Cell volume: 1251.8 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No