Information card for entry 1554825

Structure parameters

• Formula: C15 H13 N3
• Calculated formula: C15 H13 N3
• SMILES: [nH]1c(C(=N\c2ccccc2)\c2[nH]ccc2)ccc1
• Title of publication: A controlled blue-shift in meso-nitrogen aryl fused DIPY and BODIPY skeletons
• Authors of publication: Farinone, Marco; Cybińska, Joanna; Pawlicki, Miłosz
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2825
• a: 5.4882 ± 0.0007 Å
• b: 11.1825 ± 0.0015 Å
• c: 11.6413 ± 0.0016 Å
• α: 62.292 ± 0.014°
• β: 80.059 ± 0.011°
• γ: 76.727 ± 0.011°
• Cell volume: 613.82 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.2677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No