Information card for entry 1508513

Structure parameters

• Formula: C24 H12 B Br N6
• Calculated formula: C24 H12 B Br N6
• SMILES: Br[B]12[n]3c4=Nc5n1c(N=c1n2c(=Nc3c2ccccc42)c2ccccc12)c1c5cccc1
• Title of publication: Crystal Structures, Reaction Rates, and Selected Physical Properties of Halo-Boronsubphthalocyanines (Halo = Fluoride, Chloride, and Bromide)
• Authors of publication: Fulford, Mabel V.; Jaidka, Damish; Paton, Andrew S.; Morse, Graham E.; Brisson, Emma R. L.; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: Journal of Chemical & Engineering Data
• Year of publication: 2012
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 2756
• a: 12.0161 ± 0.0004 Å
• b: 15.0606 ± 0.0005 Å
• c: 10.4064 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1883.24 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No