Information card for entry 4020140

Structure parameters

• Formula: C54 H82 Cl5 N5 O S2
• Calculated formula: C52 H78 Cl N5 O 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: 15.1902 ± 0.0005 Å
• b: 18.6941 ± 0.0006 Å
• c: 20.9059 ± 0.0008 Å
• α: 90°
• β: 98.979 ± 0.002°
• γ: 90°
• Cell volume: 5863.8 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1892
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.727
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No