Information card for entry 1549073

Structure parameters

• Formula: C77 H59 B Cl F4 O3 Os P3 S3
• Calculated formula: C77 H59 B Cl F4 O3 Os P3 S3
• SMILES: [Os]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)([O]=C(C=C2C(=CC3=CC(=C1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC)c1sc(cc1)c1sc(c2sccc2)cc1)Cl.[B](F)(F)(F)[F-]
• Title of publication: Photothermal Möbius aromatic metallapentalenofuran and its NIR-responsive copolymer
• Authors of publication: Lu, Zhengyu; Cai, Yuanting; Wei, Yuanqing; Lin, Qin; Chen, Jiangxi; He, Xumin; Li, Shunhua; Wu, Weitai; Xia, Haiping
• Journal of publication: Polymer Chemistry
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 2092
• a: 11.1803 ± 0.0003 Å
• b: 14.1709 ± 0.0004 Å
• c: 23.4379 ± 0.0006 Å
• α: 76.653 ± 0.001°
• β: 84.029 ± 0.001°
• γ: 69.337 ± 0.001°
• Cell volume: 3379.62 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No