Information card for entry 7034633

Structure parameters

• Chemical name: 2d
• Formula: C14 H19 I N4 O4
• Calculated formula: C14 H19 I N4 O4
• SMILES: [I-].O=C1N(c2n(C)c[n+](c2C(=O)N1C)c1ccccc1)C.O.O
• Title of publication: Synthesis and anticancer activity of silver(i)-N-heterocyclic carbene complexes derived from the natural xanthine products caffeine, theophylline and theobromine.
• Authors of publication: Mohamed, Heba A.; Lake, Benjamin R. M.; Laing, Thomas; Phillips, Roger M.; Willans, Charlotte E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7563 - 7569
• a: 10.406 ± 0.0011 Å
• b: 7.214 ± 0.0007 Å
• c: 21.938 ± 0.002 Å
• α: 90°
• β: 89.954 ± 0.009°
• γ: 90°
• Cell volume: 1646.9 ± 0.3 ų
• Cell temperature: 99.97 ± 0.11 K
• Ambient diffraction temperature: 99.97 ± 0.11 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: 0.0668
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No