Information card for entry 7055470

Structure parameters

• Formula: C17 H12 B F2 N3 O
• Calculated formula: C17 H12 B F2 N3 O
• SMILES: F[B]1(F)[n]2c(c3[nH]ccc3)ccc2=C(c2occc2)c2n1ccc2
• Title of publication: Effects of five membered aromatic heterocycles at the meso-position on the electronic properties of 3-pyrrolyl BODIPY
• Authors of publication: Sharma, Ritambhara; Lakshmi, Vellanki; Chatterjee, Tamal; Ravikanth, Mangalampalli
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5855
• a: 20.469 ± 0.004 Å
• b: 10.079 ± 0.002 Å
• c: 6.722 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1386.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No