Information card for entry 1513835

Structure parameters

• Formula: C46 H55 Cl3 N3 O P S2
• Calculated formula: C46 H55 Cl3 N3 O P S2
• SMILES: s1c2ccccc2c2P(=O)(c3c(sc4c3cccc4)c12)c1nnn(c1)[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCCC(C)C)C.C(Cl)(Cl)Cl
• Title of publication: Synthesis and properties of cholesteric click-phospholes.
• Authors of publication: He, Xiaoming; Lin, Jian-Bin; Kan, Wang Hay; Trudel, Simon; Baumgartner, Thomas
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1366 - 1369
• a: 35.727 ± 0.0013 Å
• b: 13.896 ± 0.0003 Å
• c: 19.912 ± 0.0008 Å
• α: 90°
• β: 116.668 ± 0.001°
• γ: 90°
• Cell volume: 8834 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2221
• Weighted residual factors for all reflections included in the refinement: 0.2672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No