Information card for entry 1513500

Structure parameters

• Common name: pyrrole3c
• Formula: C30 H27 N O5 S
• Calculated formula: C30 H27 N O5 S
• SMILES: c1(c(c2c(c(c(c3ccc(cc3)OC)s2)c2ccc(cc2)OC)[nH]1)c1ccc(cc1)OC)C(=O)OCC
• 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: 8.9414 ± 0.001 Å
• b: 28.522 ± 0.003 Å
• c: 23.2853 ± 0.0019 Å
• α: 90°
• β: 110.371 ± 0.003°
• γ: 90°
• Cell volume: 5567 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No