Information card for entry 7132958

Structure parameters

• Formula: C50 H45 B2 F4 N5 O2
• Calculated formula: C50 H45 B2 F4 N5 O2
• SMILES: F[B]1(F)[n]2c(ccc2Nc2n3c(C(=c4[n](c(cc4)c4ccc(OC)cc4)[B]3(F)F)c3c(cc(cc3C)C)C)cc2)=C(c2c(cc(cc2C)C)C)c2n1c(c1ccc(OC)cc1)cc2
• Title of publication: NIR-absorbing and emitting α,α-nitrogen-bridged BODIPY dimers with strong excitonic coupling.
• Authors of publication: Wang, Long; Cheng, Cheng; Yu, Changjiang; Wu, Qinghua; Kang, Zhengxin; Wang, Hua; Jiao, Lijuan; Hao, Erhong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 38
• Pages of publication: 5054 - 5057
• a: 12.912 ± 0.0016 Å
• b: 16.473 ± 0.002 Å
• c: 22.588 ± 0.003 Å
• α: 71.34 ± 0.002°
• β: 83.507 ± 0.002°
• γ: 79.792 ± 0.002°
• Cell volume: 4471.7 ± 1 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1584
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2159
• Weighted residual factors for all reflections included in the refinement: 0.2626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No