Information card for entry 7111689

Structure parameters

• Formula: C12 H10 B F2 N3
• Calculated formula: C12 H10 B F2 N3
• SMILES: c1ccc2C(=c3ccc[n]3[B](n12)(F)F)NCC#C
• Title of publication: 8-PropargylaminoBODIPY: unprecedented blue-emitting pyrromethene dye. Synthesis, photophysics and laser properties
• Authors of publication: Gómez-Durán, C. F. Azael; García-Moreno, Inmaculada; Costela, Angel; Martin, Virginia; Sastre, Roberto; Bañuelos, Jorge; López Arbeloa, Fernando; López Arbeloa, Iñigo; Peña-Cabrera, Eduardo
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 28
• Pages of publication: 5103 - 5105
• a: 20.0082 ± 0.0011 Å
• b: 10.2344 ± 0.0006 Å
• c: 21.5661 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4416.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No