Information card for entry 7127116

Structure parameters

• Formula: C27 H26 Br3 N3
• Calculated formula: C27 H26 Br3 N3
• SMILES: Brc1c(N=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c(Br)cc(Br)c1
• Title of publication: Deoxygenation of nitrosoarene by N-heterocyclic carbene (NHC): an elusive Breslow-type intermediate bridging carbene and nitrene.
• Authors of publication: B S, Anju; Bhattacharjee, Rameswar; Gupta, Shourya; Ahammad, Soniya; Datta, Ayan; Kundu, Subrata
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 81
• Pages of publication: 12166 - 12169
• a: 8.2431 ± 0.0005 Å
• b: 26.7192 ± 0.0016 Å
• c: 12.0799 ± 0.0008 Å
• α: 90°
• β: 100.315 ± 0.002°
• γ: 90°
• Cell volume: 2617.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0894
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No