Information card for entry 1506755

Structure parameters

• Formula: C54 H56 N6 O4 S
• Calculated formula: C51 H50 N6 O3 S
• SMILES: s1c2C(=O)Nc3c(N=Cc4[nH]c(c(c4CCC)C)c4[nH]c(C=Nc5c(NC(=O)c1c(c2c1ccccc1)c1ccccc1)cccc5)c(c4C)CCC)cccc3.O=C(C)C
• 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: 11.1606 ± 0.0002 Å
• b: 15.0164 ± 0.0003 Å
• c: 16.1627 ± 0.0004 Å
• α: 75.206 ± 0.001°
• β: 71.898 ± 0.001°
• γ: 69.268 ± 0.001°
• Cell volume: 2375.54 ± 0.09 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: 0.2467
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No