Information card for entry 2203498

Structure parameters

• Chemical name: N-(10-Bromoanthracen-9-ylmethyl)-N-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2- yl)benzyl]methylamine
• Formula: C28 H29 B Br N O2
• Calculated formula: C28 H29 B Br N O2
• SMILES: c12ccccc1c(c1ccccc1c2CN(C)Cc1ccccc1B1OCC(C)(C)CO1)Br
• Title of publication: <i>N</i>-(10-Bromoanthracen-9-ylmethyl)-<i>N</i>-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzyl]methylamine at 240K
• Authors of publication: Barkhuizen, David A.; Howie, R. Alan; Maguire, Glenn E.M.; Rademeyer, Melanie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o571 - o573
• a: 12.854 ± 0.007 Å
• b: 14.457 ± 0.009 Å
• c: 26.686 ± 0.011 Å
• α: 90°
• β: 100.06 ± 0.04°
• γ: 90°
• Cell volume: 4883 ± 5 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes