Information card for entry 1506754

Structure parameters

• Formula: C97 H89 Cl3 N12 O4 S2
• Calculated formula: C97 H89 Cl3 N12 O4 S2
• SMILES: s1c2c(c(c1C(=O)Nc1ccccc1N=Cc1[nH]c(c(c1CCC)C)c1[nH]c(c(c1C)CCC)C=Nc1ccccc1NC2=O)c1ccccc1)c1ccccc1.ClC(Cl)Cl
• Title of publication: Synthesis and anion binding properties of 2,5-diamidothiophene polypyrrole Schiff base macrocycles.
• Authors of publication: Sessler, Jonathan L.; Roznyatovskiy, Vladimir; Pantos, G. Dan; Borisova, Natalya E.; Reshetova, Marina D.; Lynch, Vincent M.; Khrustalev, Victor N.; Ustynyuk, Yuri A.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 5277 - 5280
• a: 11.4304 ± 0.0002 Å
• b: 18.0089 ± 0.0004 Å
• c: 21.9615 ± 0.0006 Å
• α: 100.204 ± 0.001°
• β: 104.918 ± 0.001°
• γ: 99.903 ± 0.001°
• Cell volume: 4185.25 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2203
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No