Information card for entry 4337315

Structure parameters

• Common name: 2
• Formula: C40 H46 B Br Cl2 N2
• Calculated formula: C40 H46 B Br Cl2 N2
• SMILES: Br[B]1(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)c2c(cccc2)c2c1cccc2.ClCCl
• Title of publication: Synthesis and luminescent properties of lewis base-appended borafluorenes.
• Authors of publication: Berger, Christopher J.; He, Gang; Merten, Christian; McDonald, Robert; Ferguson, Michael J.; Rivard, Eric
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1475 - 1486
• a: 11.4012 ± 0.0004 Å
• b: 21.2295 ± 0.0008 Å
• c: 15.8472 ± 0.0006 Å
• α: 90°
• β: 103.602 ± 0.0005°
• γ: 90°
• Cell volume: 3728.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No