Information card for entry 7034632

Structure parameters

• Chemical name: 2c
• Formula: C12 H19 I N4 O2
• Calculated formula: C12 H19 I N4 O2
• SMILES: [I-].O=C1N(c2n(C)c[n+](c2C(=O)N1C)CCCC)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: 9.4007 ± 0.0007 Å
• b: 22.7653 ± 0.0011 Å
• c: 7.1881 ± 0.0005 Å
• α: 90°
• β: 90.244 ± 0.006°
• γ: 90°
• Cell volume: 1538.31 ± 0.17 ų
• Cell temperature: 99.98 ± 0.14 K
• Ambient diffraction temperature: 99.98 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No