Information card for entry 7030539

Structure parameters

• Common name: 1-(2-hydroxyethyl)-3,7,9-trimethylxanthinium iodide
• Formula: C10 H15 I N4 O3
• Calculated formula: C10 H15 I N4 O3
• SMILES: [I-].O=C1N(c2[n+](cn(c2C(=O)N1CCO)C)C)C
• Title of publication: A theobromine derived silver N-heterocyclic carbene: synthesis, characterization, and antimicrobial efficacy studies on cystic fibrosis relevant pathogens
• Authors of publication: Panzner, Matthew J.; Hindi, Khadijah M.; Wright, Brian D.; Taylor, Jane B.; Han, Daniel S.; Youngs, Wiley J.; Cannon, Carolyn L.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7308 - 7313
• a: 15.0967 ± 0.0018 Å
• b: 10.4071 ± 0.0013 Å
• c: 8.708 ± 0.001 Å
• α: 90°
• β: 104.119 ± 0.002°
• γ: 90°
• Cell volume: 1326.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002086
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No