Information card for entry 4020142

Structure parameters

• Formula: C55 H81 Cl2 N5 O2 S2
• Calculated formula: C55 H79 Cl2 N5 O2 S2
• Authors of publication: Jonathan L. Sessler; Deqiang An; Won-Seob Cho; Vincent Lynch; Dae-Wi Yoon; Seong-Jin Hong; Chang-Hee Lee
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 1511 - 1517
• a: 12.022 ± 0.0002 Å
• b: 14.461 ± 0.0002 Å
• c: 17.705 ± 0.0003 Å
• α: 70.801 ± 0.0009°
• β: 88.999 ± 0.0008°
• γ: 72.493 ± 0.0008°
• Cell volume: 2760.82 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.1929
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.607
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No