Information card for entry 1506753

Structure parameters

• Formula: C52 H52 N6 O5 S
• Calculated formula: C52 H52 N6 O5 S
• SMILES: s1c2c(c(c1C(=O)Nc1c(N=Cc3[nH]c(C(c4[nH]c(C=Nc5c(NC2=O)cccc5)cc4)(C)C)cc3)cccc1)c1ccccc1)c1ccccc1.O=C(C)C.O=C(C)C.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: 13.8696 ± 0.0019 Å
• b: 13.8755 ± 0.0019 Å
• c: 13.9159 ± 0.0019 Å
• α: 85.57 ± 0.003°
• β: 60.812 ± 0.002°
• γ: 83.295 ± 0.003°
• Cell volume: 2321.4 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No