Information card for entry 2213330

Structure parameters

• Chemical name: 25-Decyloxy-26,27,28-trihydroxy-5,11,17-tris(4-nitrophenyldiazenyl)-2,8,14,20- thiacalix[4]arene toluene hemisolvate
• Formula: C55.5 H49 N9 O10 S4
• Calculated formula: C55.5 H49 N9 O10 S4
• Title of publication: 25-Decyloxy-26,27,28-trihydroxy-5,11,17-tris(4-nitrophenyldiazenyl)-2,8,14,20-thiacalix[4]arene toluene hemisolvate
• Authors of publication: Kasyan, Oleg; Kalchenko, Vitaly; Böhmer, Volker; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2346 - o2348
• a: 14.0437 ± 0.001 Å
• b: 14.6038 ± 0.0011 Å
• c: 16.0762 ± 0.0012 Å
• α: 69.893 ± 0.006°
• β: 65.769 ± 0.005°
• γ: 76.226 ± 0.006°
• Cell volume: 2805.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2117
• 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: Yes
• Has Fobs: Yes