Information card for entry 2228715

Structure parameters

• Chemical name: Bis[3α,7α,12α-tris(4-nitrobenzoyloxy)-5β-cholan-24-yl] disulfide–ethyl acetate–<i>n</i>-hexane (4/4/1)
• Formula: C95.5 H111.5 N6 O26 S2
• Calculated formula: C95.5 H111.5 N6 O26 S2
• Title of publication: Bis[3α,7α,12α-tris(4-nitrobenzoyloxy)-5β-cholan-24-yl] disulfide–ethyl acetate–<i>n</i>-hexane (4/4/1)
• Authors of publication: Brzezinski, Krzysztof; Tomkiel, Aneta M.; Łotowski, Zenon; Morzycki, Jacek; Dauter, Zbigniew
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o74 - o75
• a: 22.81 ± 0.02 Å
• b: 26.47 ± 0.03 Å
• c: 30.77 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18578 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.5904 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes