Information card for entry 7044789

Structure parameters

• Formula: C26 H36 B2 Br I3 N2
• Calculated formula: C26 H36 B2 Br I3 N2
• SMILES: B1(Br)N(C(=[B](I)(I)I)CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: 1,3,2-Diazaborole-derived carbene complexes of boron.
• Authors of publication: Hickox, Hunter P.; Wang, Yuzhong; Luedecke, Kaitlin M.; Xie, Yaoming; Wei, Pingrong; Carrillo, Deidrah; Dominique, Nathaniel L.; Cui, Dongtao; Schaefer, Henry F.; Robinson, Gregory H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 47
• Journal issue: 1
• Pages of publication: 41 - 44
• a: 12.2369 ± 0.0006 Å
• b: 14.6825 ± 0.0007 Å
• c: 18.061 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3245 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No