Information card for entry 7246836

Structure parameters

• Formula: C36 H69 N31 Nd2 O49
• Calculated formula: C36 H68 N31 Nd2 O49
• Title of publication: Supramolecular lanthanide assemblies with cucurbit[6]uril: from synthesis and crystal structure to application
• Authors of publication: Andrienko, Irina V.; Rakhmanova, Mariana I.; Samsonenko, Denis G.; Kovalenko, Ekaterina A.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 3460 - 3471
• a: 14.3393 ± 0.0003 Å
• b: 13.6235 ± 0.0003 Å
• c: 18.0779 ± 0.0004 Å
• α: 90°
• β: 105.504 ± 0.002°
• γ: 90°
• Cell volume: 3403.04 ± 0.13 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No