Information card for entry 7124722

Structure parameters

• Formula: C46 H32 D8 N4 O3
• Calculated formula: C46 H32 D8 N4 O3
• Title of publication: Endohedral dynamics of push-pull rotor-functionalized cages.
• Authors of publication: Krick, Marcel; Holstein, Julian; Würtele, Christian; Clever, Guido H.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 68
• Pages of publication: 10411 - 10414
• a: 9.7141 ± 0.0003 Å
• b: 13.7175 ± 0.0004 Å
• c: 13.8642 ± 0.0004 Å
• α: 92.206 ± 0.002°
• β: 97.198 ± 0.002°
• γ: 98.744 ± 0.002°
• Cell volume: 1808.46 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No