Information card for entry 7116413

Structure parameters

• Formula: C27 H26 B F2 N3 O2 S
• Calculated formula: C27 H26 B F2 N3 O2 S
• SMILES: [B]1(F)(F)N2C(=O)c3cccc4cccc(c34)C2=NC2=[N]1c1c(cc(cc1)OCCCCCCCC)S2
• Title of publication: Asymmetric core-expanded aza-BODIPY analogues: facile synthesis and optical properties
• Authors of publication: Hui Liu; Hua Lu; Zhikuan Zhou; Soji Shimizu; Zhifang Li; Nagao Kobayashi; Zhen Shen
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1713
• a: 14.5722 ± 0.0001 Å
• b: 16.046 ± 0.0001 Å
• c: 22.1206 ± 0.0002 Å
• α: 90°
• β: 107.66°
• γ: 90°
• Cell volume: 4928.61 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No