Information card for entry 2203206

Structure parameters

• Chemical name: N-[2-(Hydroxymethoxyboryl)benzyl]-4,7-phenanthrolinium bromide methanol solvate
• Formula: C21 H22 B Br N2 O3
• Calculated formula: C21 H22 B Br N2 O3
• SMILES: [Br-].OB(OC)c1c(C[n+]2c3ccc4ncccc4c3ccc2)cccc1.OC
• Title of publication: <i>N</i>-[2-(<i>H</i>ydroxymethoxyboryl)benzyl]-4,7-phenanthrolinium bromide methanol solvate
• Authors of publication: Marilyn M. Olmstead; Jeff T. Suri; Bakthan Singaram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o278 - o280
• a: 16.376 ± 0.003 Å
• b: 13.894 ± 0.003 Å
• c: 9.0289 ± 0.0015 Å
• α: 90°
• β: 103.723 ± 0.004°
• γ: 90°
• Cell volume: 1995.7 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes