Information card for entry 1513502

Structure parameters

• Common name: azaBDTP5d
• Formula: C72 H78 B F2 N3 S2
• Calculated formula: C72 H78 B F2 N3 S2
• SMILES: CC(c1ccc(cc1)C1=c2sc(c(c2=[N]2C1=Nc1c(c3ccc(cc3)C(C)(C)C)c3c(n1[B]2(F)F)c(c(s3)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(C)C
• Title of publication: β-Thiophene-Fused BF2-Azadipyrromethenes as Near-Infrared Dyes.
• Authors of publication: Wu, Yayang; Cheng, Chi; Jiao, Lijuan; Yu, Changjiang; Wang, Sufan; Wei, Yun; Mu, Xiaolong; Hao, Erhong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 748 - 751
• a: 11.9539 ± 0.001 Å
• b: 16.0342 ± 0.0013 Å
• c: 19.7306 ± 0.0016 Å
• α: 101.279 ± 0.001°
• β: 107.357 ± 0.001°
• γ: 93.043 ± 0.001°
• Cell volume: 3514.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1353
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.234
• Weighted residual factors for all reflections included in the refinement: 0.2668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No