Information card for entry 4063896

Structure parameters

• Chemical name: 12-bromo-6-methyl-5,6,7,12-tetrahydrodibenzo[c,f][1,5]azabismocine
• Formula: C15 H15 Bi Br N
• Calculated formula: C15 H15 Bi Br N
• SMILES: [Bi]12(Br)[N](Cc3c1cccc3)(C)Cc1ccccc21
• Title of publication: Hybrid Dibismuthines and Distibines: Preparation and Properties of Antimony and Bismuth Oxygen, Sulfur, and Nitrogen Donor Ligands
• Authors of publication: Benjamin, Sophie L.; Karagiannidis, Louise; Levason, William; Reid, Gillian; Rogers, Michael C.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 895
• a: 8.2155 ± 0.001 Å
• b: 12.371 ± 0.002 Å
• c: 13.95 ± 0.002 Å
• α: 90°
• β: 95.362 ± 0.01°
• γ: 90°
• Cell volume: 1411.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No