Information card for entry 7154339

Structure parameters

• Chemical name: 3-(Hexylamino)-6-iodo-8-(4-methoxyphenyl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene
• Formula: C22 H25 B F2 I N3 O
• Calculated formula: C22 H25 B F2 I N3 O
• SMILES: Ic1cn2c(c1)C(=c1[n](c(NCCCCCC)cc1)[B]2(F)F)c1ccc(OC)cc1
• 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: 15.3219 ± 0.0004 Å
• b: 17.3301 ± 0.0004 Å
• c: 17.5462 ± 0.0005 Å
• α: 90°
• β: 110.858 ± 0.003°
• γ: 90°
• Cell volume: 4353.7 ± 0.2 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No