Information card for entry 4350693

Structure parameters

• Formula: C15 H15 Br N4
• Calculated formula: C15 H15 Br N4
• SMILES: c1n(c2c(cccn2)C)cc[n+]1c1c(cccn1)C.[Br-]
• Title of publication: On the concept of hemilability: insights into a donor-functionalized iridium(I) NHC motif and its impact on reactivity.
• Authors of publication: Riener, Korbinian; Bitzer, Mario J.; Pöthig, Alexander; Raba, Andreas; Cokoja, Mirza; Herrmann, Wolfgang A.; Kühn, Fritz E
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 24
• Pages of publication: 12767 - 12777
• a: 6.9949 ± 0.0002 Å
• b: 14.8441 ± 0.0005 Å
• c: 7.0265 ± 0.0002 Å
• α: 90°
• β: 100.702 ± 0.001°
• γ: 90°
• Cell volume: 716.89 ± 0.04 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0178
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No