Information card for entry 7123604

Structure parameters

• Formula: C335 H448.5 F36 N17.5 O36 P6
• Calculated formula: C315 H418.5 F36 N7.5 O36 P6
• Title of publication: Probing the Guest-Binding Preference of Three Structurally Similar and Conformationally Adaptive Macrocycles
• Authors of publication: Chai, Hongxin; Pan, Zhi-Sheng; Yang, Liu-Pan; He, Shan; Pan, Fangfang; Rissanen, Kari; Jiang, Wei
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 21.4227 ± 0.001 Å
• b: 25.9716 ± 0.0016 Å
• c: 31.1544 ± 0.0013 Å
• α: 74.34 ± 0.005°
• β: 82.06 ± 0.004°
• γ: 73.651 ± 0.005°
• Cell volume: 15979.2 ± 1.5 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.2449
• Residual factor for significantly intense reflections: 0.1503
• Weighted residual factors for significantly intense reflections: 0.3735
• Weighted residual factors for all reflections included in the refinement: 0.4754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No