Information card for entry 4037328

Structure parameters

• Formula: C14 H14 B N O2
• Calculated formula: C14 H14 B N O2
• SMILES: OB1c2c(C=C3N1C(=O)C(=C3C)CC)cccc2
• Title of publication: The Synthesis and Characterization of Highly Fluorescent Polycyclic Azaborine Chromophores.
• Authors of publication: Saint-Louis, Carl Jacky; Magill, Lacey L.; Wilson, Julie A.; Schroeder, Andrew R.; Harrell, Sarah E.; Jackson, Nicolle S.; Trindell, Jamie A.; Kim, Saraphina; Fisch, Alexander R.; Munro, Lyndsay; Catalano, Vincent J.; Webster, Charles Edwin; Vaughan, Pamela P.; Molek, Karen S.; Schrock, Alan K.; Huggins, Michael T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 10955 - 10963
• a: 7.4434 ± 0.0005 Å
• b: 8.143 ± 0.0005 Å
• c: 10.3466 ± 0.0006 Å
• α: 73.153 ± 0.001°
• β: 83.813 ± 0.001°
• γ: 82.018 ± 0.001°
• Cell volume: 592.88 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.424
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No