Information card for entry 4033887

Structure parameters

• Formula: C62 H84 Br2 N2 O6 S2
• Calculated formula: C62 H84 Br2 N2 O6 S2
• Title of publication: ProDOT-Assisted Isomerically Pure Indophenines.
• Authors of publication: Pappenfus, Ted M.; Helmin, Andrew J.; Wilcox, Wyatt D.; Severson, Sarah M.; Janzen, Daron E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11253 - 11257
• a: 6.2227 ± 0.0012 Å
• b: 13.638 ± 0.003 Å
• c: 17.947 ± 0.004 Å
• α: 78.429 ± 0.006°
• β: 89.29 ± 0.006°
• γ: 88.54 ± 0.006°
• Cell volume: 1491.6 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No