Information card for entry 7043814

Structure parameters

• Chemical name: (IPr)BiBr3*0.5THF
• Formula: C29 H40 Bi Br3 N2 O0.5
• Calculated formula: C29 H40 Bi Br3 N2 O0.5
• SMILES: O1CCCC1.[Bi]12(Br)(Br)([Br][Bi](Br)([Br]1)([Br]2)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: N-heterocyclic carbene adducts of the heavier group 15 tribromides. Normal to abnormal isomerism and bromide ion abstraction.
• Authors of publication: Waters, Jordan; Chen, Qien; Everitt, Thomas; Goicoechea, Jose M.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 35.3941 ± 0.0003 Å
• b: 17.9516 ± 0.0001 Å
• c: 20.0953 ± 0.0002 Å
• α: 90°
• β: 95.253 ± 0.001°
• γ: 90°
• Cell volume: 12714.5 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No