Information card for entry 7700410

Structure parameters

• Formula: C21 H19 B Br2 F2 N2
• Calculated formula: C21 H19 B Br2 F2 N2
• Title of publication: gem-Dibromovinyl boron dipyrrins: synthesis, spectral properties and crystal structures.
• Authors of publication: Ali, Hasrat; Guérin, Brigitte; van Lier, Johan E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 30
• Pages of publication: 11492 - 11507
• a: 6.9896 ± 0.0003 Å
• b: 10.5341 ± 0.0004 Å
• c: 27.653 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2036.07 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No