Information card for entry 7116412

Structure parameters

• Formula: C24 H20 B Cl2 F2 N3 O S
• Calculated formula: C24 H20 B Cl2 F2 N3 O S
• 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: 9.5908 ± 0.0008 Å
• b: 10.9141 ± 0.001 Å
• c: 22.863 ± 0.002 Å
• α: 90°
• β: 99.059 ± 0.002°
• γ: 90°
• Cell volume: 2363.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No