Information card for entry 2211075

Structure parameters

• Chemical name: 14,17-Dithia-22,23,24-triazatetracyclo[16.3.1.13,7.19,13]tetracosa- 1(22),3,5,7(24),9,11,13(23),18,20-nonaene-2,8-dione
• Formula: C19 H13 N3 O2 S2
• Calculated formula: C19 H13 N3 O2 S2
• SMILES: S1c2nc(ccc2)C(=O)c2nc(C(=O)c3nc(SCC1)ccc3)ccc2
• Title of publication: A tripyridylthioether macrocycle: (14,17-dithia-22,23,24-triazatetracyclo[16.3.1.1^3,7^.1^9,13^]tetracosa-1(22),3,5,7(24),9,11,13(23),18,20-nonaene-2,8-dione
• Authors of publication: Poole, Martin C.; Fronczek, Frank R.; Newkome, George R.; Watkins, Steven F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4952 - o4954
• a: 8.7102 ± 0.001 Å
• b: 13.1725 ± 0.0013 Å
• c: 15.497 ± 0.002 Å
• α: 90°
• β: 98.532 ± 0.005°
• γ: 90°
• Cell volume: 1758.4 ± 0.4 ų
• Cell temperature: 110 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes