Information card for entry 1542500

Structure parameters

• Formula: C16 H14 Br N
• Calculated formula: C16 H14 Br N
• SMILES: [Br-].[n+]1(C2CC2)c2c(c3ccccc3c1)cccc2
• Title of publication: Copper-Catalyzed Annulation: A Method for the Systematic Synthesis of Phenanthridinium Bromide.
• Authors of publication: Jhang, Yuan-Ye; Fan-Chiang, Tai-Ting; Huang, Jun-Min; Hsieh, Jen-Chieh
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1154
• a: 16.1198 ± 0.0013 Å
• b: 12.3819 ± 0.001 Å
• c: 15.1359 ± 0.0012 Å
• α: 90°
• β: 116.573 ± 0.002°
• γ: 90°
• Cell volume: 2701.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0828
• 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