Information card for entry 4029924

Structure parameters

• Formula: C16 H14 N2 O
• Calculated formula: C16 H14 N2 O
• SMILES: c1(c2ccccc2c(=Cc2ccc(cc2)OC)n1)N
• Title of publication: Synthesis of a Class of Core-Modified Aza-BODIPY Derivatives.
• Authors of publication: Díaz-Moscoso, Alejandro; Emond, Edward; Hughes, David L.; Tizzard, Graham J.; Coles, Simon J.; Cammidge, Andrew N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 18
• Pages of publication: 8932 - 8936
• a: 10.823 ± 0.003 Å
• b: 18.18 ± 0.004 Å
• c: 13.015 ± 0.003 Å
• α: 90°
• β: 95.063 ± 0.007°
• γ: 90°
• Cell volume: 2550.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.152
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No