Information card for entry 4088887

Structure parameters

• Formula: C26 H21 Br N2
• Calculated formula: C26 H21 Br N2
• SMILES: c12c(c(ccn1cc[n+]2Cc1ccccc1)c1ccccc1)c1ccccc1.[Br-]
• Title of publication: Rhodium(III)-Catalyzed Nonaromatic sp2 C–H Activation/Annulation Using NHC as a Directing and Functionalizable Group
• Authors of publication: Thenarukandiyil, Ranjeesh; Thrikkykkal, Hridya; Choudhury, Joyanta
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 3007
• a: 6.7389 ± 0.0003 Å
• b: 10.7415 ± 0.0006 Å
• c: 14.8797 ± 0.0007 Å
• α: 80.161 ± 0.003°
• β: 78.902 ± 0.003°
• γ: 82.421 ± 0.003°
• Cell volume: 1035.92 ± 0.09 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.322
• Weighted residual factors for all reflections included in the refinement: 0.3487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.429
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No