Information card for entry 4313529

Structure parameters

• Formula: C10 H16 N6 O3 S2
• Calculated formula: C10 H16 N6 O3 S2
• SMILES: [nH]1cnc2c(c1N)nc[n+]2CCSCCSC.N(=O)(=O)[O-]
• Title of publication: Minor Groove Site Coordination of Adenine by Platinum Group Metal Ions: Effects on Basicity, Base Pairing, and Electronic Structure
• Authors of publication: David Amantia; Clayton Price; Michelle A. Shipman; Mark R. J. Elsegood; William Clegg; Andrew Houlton
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3047 - 3056
• a: 10.2207 ± 0.0014 Å
• b: 5.0621 ± 0.0007 Å
• c: 28.08 ± 0.004 Å
• α: 90°
• β: 95.719 ± 0.002°
• γ: 90°
• Cell volume: 1445.6 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.1003
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No