Information card for entry 1513501

Structure parameters

• Common name: azaBDTP5c
• Formula: C54 H42 B F2 N3 O6 S2
• Calculated formula: C54 H42 B F2 N3 O6 S2
• SMILES: B1(F)(F)[n]2c(c(c3c2c(c(c2ccc(cc2)OC)s3)c2ccc(cc2)OC)c2ccc(cc2)OC)=Nc2c(c3c(c(c(c4ccc(cc4)OC)s3)c3ccc(cc3)OC)n12)c1ccc(cc1)OC
• 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: 13.4459 ± 0.0012 Å
• b: 17.5551 ± 0.0016 Å
• c: 20.9947 ± 0.0019 Å
• α: 92.009 ± 0.001°
• β: 93.81 ± 0.002°
• γ: 111.496 ± 0.001°
• Cell volume: 4591.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1572
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No