Information card for entry 7224697

Structure parameters

• Common name: 1a
• Chemical name: 1a
• Formula: C29 H25 B F2 N2
• Calculated formula: C29 H25 B F2 N2
• SMILES: [B]1(F)(F)[n]2c(=C(c3c(C)cc(C)n13)c1ccccc1)c(c(c2C)c1cc2c(ccccc2)c1)C
• Title of publication: Synthesis and properties of azulene-functionalized BODIPYs
• Authors of publication: Gai, Lizhi; Chen, Jingzhi; Zhao, Yue; Mack, John; Lu, Hua; Shen, Zhen
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 16.204 ± 0.003 Å
• b: 19.565 ± 0.004 Å
• c: 7.4534 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2363 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No