Information card for entry 1554827

Structure parameters

• Formula: C19 H17 B F2 N4 O2
• Calculated formula: C19 H17 B F2 N4 O2
• SMILES: F[B]1(F)[n]2c3c([nH]c4c(c3cc2)c(OC)cc(OC)c4)c2n1ccc2.N#CC
• Title of publication: A controlled blue-shift in meso-nitrogen aryl fused DIPY and BODIPY skeletons
• Authors of publication: Farinone, Marco; Cybińska, Joanna; Pawlicki, Miłosz
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2825
• a: 7.1859 ± 0.0004 Å
• b: 12.0427 ± 0.0007 Å
• c: 12.0895 ± 0.0009 Å
• α: 93.791 ± 0.005°
• β: 100.927 ± 0.005°
• γ: 98.538 ± 0.005°
• Cell volume: 1011.05 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No