Information card for entry 1503038

Structure parameters

• Formula: C72 H64 Cl8 O6 S8
• Calculated formula: C68 H56 O6 S8
• SMILES: S1C(SC2=C1SCCOCCOCCOCCS2)=C1c2ccc(cc2C(c2c1cc(cc2)C#Cc1c2ccccc2cc2ccccc12)=C1SC2=C(S1)SCCOCCOCCOCCS2)C#Cc1c2ccccc2cc2ccccc12
• Title of publication: Biscrown-annulated TTFAQ-dianthracene hybrid: synthesis, structure, and metal ion sensing.
• Authors of publication: Shao, Min; Dongare, Prateek; Dawe, Louise N.; Thompson, David W.; Zhao, Yuming
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 3050 - 3053
• a: 11.535 ± 0.004 Å
• b: 15.772 ± 0.005 Å
• c: 20.813 ± 0.007 Å
• α: 81.708 ± 0.012°
• β: 89.14 ± 0.02°
• γ: 85.925 ± 0.019°
• Cell volume: 3737 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1112
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.2788
• Weighted residual factors for all reflections included in the refinement: 0.3022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No