Information card for entry 4023501

Structure parameters

• Formula: C34 H62 N10 O8 S4
• Calculated formula: C34 H62 N10 O8 S4
• SMILES: C1(=O)c2nc(ccc2)C(=O)NCCNCCNCCNC(=O)c2cccc(C(=O)NCCNCCNCCN1)n2.S(C)(=O)C.S(C)(C)=O.S(C)(C)=O.S(C)(C)=O
• Title of publication: Anion and Carboxylic Acid Binding to Monotopic and Ditopic Amidopyridine Macrocycles
• Authors of publication: Ivan V. Korendovych; Mimi Cho; Olga V. Makhlynets; Phillip L. Butler; Richard J. Staples; Elena V. Rybak-Akimova
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4771 - 4782
• a: 10.2709 ± 0.0006 Å
• b: 10.8236 ± 0.0006 Å
• c: 11.1705 ± 0.0007 Å
• α: 65.76 ± 0.001°
• β: 88.031 ± 0.001°
• γ: 78.345 ± 0.001°
• Cell volume: 1107.33 ± 0.11 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No