Information card for entry 7118084

Structure parameters

• Chemical name: 1
• Formula: C29 H32 B2 F4 N4
• Calculated formula: C29 H32 B2 F4 N4
• SMILES: [B]1(F)(F)[n]2c3c(cc2=Cc2c(c(c(n12)C)CC)C)c1c(C3(C)C)n2[B](F)(F)[n]3c(=Cc2c1)c(c(c3C)CC)C
• Title of publication: Fusion and planarization of bisBODIPY: a new family of photostable near infrared dyes
• Authors of publication: Changjiang Yu; Lijuan Jiao; Tingting Li; Qinghua Wu; Wei Miao; Jun Wang; Yun Wei; Xiaolong Mu; Erhong Hao
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16852
• a: 23.035 ± 0.002 Å
• b: 17.8506 ± 0.0018 Å
• c: 7.0291 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2890.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.2346
• Weighted residual factors for all reflections included in the refinement: 0.25
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No