Information card for entry 1513499

Structure parameters

• Common name: pyrrole3a
• Formula: C23 H21 N O4 S
• Calculated formula: C23 H21 N O4 S
• SMILES: c1(sc2c([nH]c(c2c2ccc(OC)cc2)C(=O)OCC)c1)c1ccc(OC)cc1
• 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: 8.0289 ± 0.0009 Å
• b: 10.2752 ± 0.0011 Å
• c: 14.1016 ± 0.0015 Å
• α: 110.798 ± 0.001°
• β: 91.009 ± 0.001°
• γ: 107.27 ± 0.001°
• Cell volume: 1028.61 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No