Information card for entry 4079562

Structure parameters

• Formula: C16 H22 Cl N4 O Rh
• Calculated formula: C16 H22 Cl N4 O Rh
• SMILES: [Rh]123(Cl)(=C4N(C(=O)c5n(cnc5N4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 19.7883 ± 0.0008 Å
• b: 12.332 ± 0.0004 Å
• c: 7.1152 ± 0.0013 Å
• α: 90°
• β: 99.058 ± 0.003°
• γ: 90°
• Cell volume: 1714.7 ± 0.3 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: 0.0375
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No