Information card for entry 7112602

Structure parameters

• Formula: C35.5 H50 Br0.5 Cl N0.5 O5
• Calculated formula: C35.5 H50 Br0.5 Cl N0.5 O5
• Title of publication: Novel binding regioselectivity in the interpenetration of a non-symmetric axle into a non-symmetric pillar[5]arene wheel
• Authors of publication: Xiaoyan Shu; Wei Chen; Dabin Hou; Qingbin Meng; Renlin Zheng; Chunju Li
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4820
• a: 11.901 ± 0.003 Å
• b: 15.078 ± 0.003 Å
• c: 20.832 ± 0.005 Å
• α: 85.587 ± 0.004°
• β: 87.401 ± 0.004°
• γ: 70.094 ± 0.004°
• Cell volume: 3503.7 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1408
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.2949
• Weighted residual factors for all reflections included in the refinement: 0.3348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7112285
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No