Information card for entry 1504275

Structure parameters

• Formula: C59.27 H41.16 Cl3.61 N8 O9.57
• Calculated formula: C59.314 H43.788 Cl3.626 N8 O9.577
• Title of publication: Triptycene-derived N(H)-bridged azacalixarenes: synthesis, structure, and encapsulation of small neutral molecules in the solid state.
• Authors of publication: Xue, Min; Chen, Chuan-Feng
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5294 - 5297
• a: 24.262 ± 0.004 Å
• b: 27.241 ± 0.004 Å
• c: 16.704 ± 0.003 Å
• α: 90°
• β: 102.147 ± 0.003°
• γ: 90°
• Cell volume: 10793 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.2042
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No