Information card for entry 4079563

Structure parameters

• Formula: C18 H26 B2 F8 N8 O2
• Calculated formula: C18 H26 B2 F8 N8 O2
• Title of publication: Converting Caffeine to Electronically Different N-Heterocyclic Carbenes with a Hypoxanthine Backbone
• Authors of publication: Makhloufi, Abdelaziz; Frank, Walter; Ganter, Christian
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 20
• Pages of publication: 7272
• a: 11.616 ± 0.002 Å
• b: 9.597 ± 0.0019 Å
• c: 11.503 ± 0.002 Å
• α: 90°
• β: 99.45 ± 0.03°
• γ: 90°
• Cell volume: 1264.9 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.089
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No