Information card for entry 4117812

Structure parameters

• Formula: C34 H27 Br3 N4 O
• Calculated formula: C34 H27 Br3 N4 O
• SMILES: Brc1c(c(Br)cc(Br)c1)N1C(=C(/C=C/c2ccccc2)N(c2ccccc2)C)N2[C@H]3c4ccccc4C[C@H]3OCC2=N1
• Title of publication: Isolable Analogues of the Breslow Intermediate Derived from Chiral Triazolylidene Carbenes
• Authors of publication: Daniel A. DiRocco; Kevin M. Oberg; Tomislav Rovis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6143 - 6145
• a: 9.852 ± 0.0004 Å
• b: 8.8052 ± 0.0004 Å
• c: 17.8104 ± 0.0007 Å
• α: 90°
• β: 90.677 ± 0.002°
• γ: 90°
• Cell volume: 1544.92 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1373
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No