Information card for entry 7154338

Structure parameters

• Chemical name: 3-(Hexylamino)-8-(4-methoxyphenyl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene
• Formula: C22 H26 B F2 N3 O
• Calculated formula: C22 H26 B F2 N3 O
• Title of publication: Synthesis of 3-aminoBODIPY dyes via copper-catalyzed vicarious nucleophilic substitution of 2-halogeno derivatives.
• Authors of publication: Knight, Julian G.; Alnoman, Rua B.; Waddell, Paul G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3819 - 3829
• a: 9.8145 ± 0.0008 Å
• b: 10.0842 ± 0.0006 Å
• c: 11.3461 ± 0.0007 Å
• α: 97.195 ± 0.005°
• β: 91.225 ± 0.006°
• γ: 113.239 ± 0.007°
• Cell volume: 1020.62 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No