Information card for entry 7050936

Structure parameters

• Formula: C27 H33 Br2 N5
• Calculated formula: C27 H33 Br2 N5
• SMILES: Brc1n(c2c(cc(C)cc2C)C)cc[n+]1c1c(cc(cc1C)C)C.[Br-].C(#N)C.CC#N.C(#N)C
• Title of publication: Studies of the reactivity of N-heterocyclic carbenes with halogen and halide sources
• Authors of publication: Cole, Marcus L.; Jones, Cameron; Junk, Peter C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 10
• Pages of publication: 1296
• a: 11.5086 ± 0.0015 Å
• b: 19.474 ± 0.003 Å
• c: 13.6523 ± 0.0018 Å
• α: 90°
• β: 101.511 ± 0.002°
• γ: 90°
• Cell volume: 2998.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0718
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No