Information card for entry 1548411

Structure parameters

• Formula: C20 H22 B F2 N3 O3
• Calculated formula: C20 H22 B F2 N3 O3
• SMILES: F[B]1(F)[n]2c(c(c(c2=Cc2n1c(cc2OC)c1[nH]ccc1)C)C(=O)OC(C)C)C
• Title of publication: Synthesis and characterization of pyrrolyldipyrrin F-BODIPYs.
• Authors of publication: Greening, Sarah M.; Robertson, Katherine N.; Thompson, Alison
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2018
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 89 - 98
• a: 9.9279 ± 0.0004 Å
• b: 10.1181 ± 0.0004 Å
• c: 11.2898 ± 0.0004 Å
• α: 69.506 ± 0.002°
• β: 73.657 ± 0.002°
• γ: 68.894 ± 0.002°
• Cell volume: 975.26 ± 0.07 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 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: 0.0679
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No