Information card for entry 4117609

Structure parameters

• Formula: C23 H30 Cl3 N3 O3 S
• Calculated formula: C23 H30 Cl3 N3 O3 S
• Title of publication: Cyclo[m]pyridine[n]pyrroles: Hybrid Macrocycles That Display Expanded π-Conjugation upon Protonation
• Authors of publication: Zhan Zhang; Jong Min Lim; Masatoshi Ishida; Vladimir V. Roznyatovskiy; Vincent M. Lynch; Han-Yuan Gong; Xiaoping Yang; Dongho Kim; Jonathan L. Sessler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4076 - 4079
• a: 12.63 ± 0.0015 Å
• b: 16.2 ± 0.0019 Å
• c: 12.83 ± 0.0015 Å
• α: 90°
• β: 105 ± 0.003°
• γ: 90°
• Cell volume: 2535.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No