Information card for entry 1554081

Structure parameters

• Formula: C20 H16 B F2 N3 O2
• Calculated formula: C20 H16 B F2 N3 O2
• SMILES: F[B]1(F)[n]2cccc2=C(c2n1ccc2)c1cc2c(nc1OC)ccc(OC)c2
• Title of publication: An Unconventional Mechanistic Insight on Aggregation Induced Emission in Novel Boron Dipyrromethenes and Their Rational Biological Realizations
• Authors of publication: Singh, Roop Shikha; Kumar, Ashish; Mukhopadhyay, Sujay; Sharma, Gunjan; Koch, Biplob; Pandey, Daya Shankar
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 39
• Pages of publication: 22605
• a: 10.4767 ± 0.0008 Å
• b: 20.757 ± 0.0011 Å
• c: 8.7718 ± 0.0007 Å
• α: 90°
• β: 107.202 ± 0.008°
• γ: 90°
• Cell volume: 1822.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No