Information card for entry 7034631

Structure parameters

• Chemical name: 2b
• Formula: C15 H17 I N4 O2
• Calculated formula: C15 H17 I N4 O2
• SMILES: [I-].O=C1N(c2n(C)c[n+](c2C(=O)N1C)Cc1ccccc1)C
• 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: 16.8371 ± 0.0011 Å
• b: 10.7293 ± 0.0006 Å
• c: 9.0448 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1633.95 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No