Information card for entry 7050935

Structure parameters

• Formula: C21 H22 Br2 N2
• Calculated formula: C21 H22 Br2 N2
• SMILES: BrC1N([C]N(c2c(cc(cc2C)C)C)C=1Br)c1c(cc(cc1C)C)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: 11.4179 ± 0.0012 Å
• b: 14.837 ± 0.0016 Å
• c: 13.4527 ± 0.0014 Å
• α: 90°
• β: 114.275 ± 0.002°
• γ: 90°
• Cell volume: 2077.5 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No