Information card for entry 4072440

Structure parameters

• Formula: C39 H47 Br N4 O5.5
• Calculated formula: C39 H47 Br N4 O5.5
• SMILES: [Br-].O=N(=O)c1ccc(C[N+](=CN(Cc2ccc(N(=O)=O)cc2)c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1.O1CCCC1.O1CCCC1
• Title of publication: Synthesis and Study of the First N-Aryl Acyclic Diaminocarbene and Its Transition-Metal Complexes
• Authors of publication: Rosen, Evelyn L.; Sanderson, Matthew D.; Saravanakumar, Shanmuganathan; Bielawski, Christopher W.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 24
• Pages of publication: 5774
• a: 32.8293 ± 0.0005 Å
• b: 8.9223 ± 0.0001 Å
• c: 25.9432 ± 0.0006 Å
• α: 90°
• β: 95.836 ± 0.001°
• γ: 90°
• Cell volume: 7559.7 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No