Information card for entry 1554080

Structure parameters

• Formula: C19 H14 B F2 N3 O
• Calculated formula: C19 H14 B F2 N3 O
• SMILES: [B]1(F)(F)[n]2cccc2=C(c2n1ccc2)c1c(=O)n(c2ccccc2c1)C
• 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: 7.2297 ± 0.0002 Å
• b: 9.3101 ± 0.0003 Å
• c: 23.7779 ± 0.0006 Å
• α: 90°
• β: 96.213 ± 0.002°
• γ: 90°
• Cell volume: 1591.07 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No