Information card for entry 7249515

Structure parameters

• Formula: C84 H102 N10 Nd2 O23
• Calculated formula: C84 H102 N10 Nd2 O23
• Title of publication: Solvation and oxidation effects on the crystal structure and morphology of tetraoxolene-based materials
• Authors of publication: Kamin, Ashlyn A.; Brannan, E. J.; Snook, Kathleen M.; Krajewski, Sebastian; Gannon, Paige M.; Kaminsky, Werner; Xiao, Dianne J.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 45
• Pages of publication: 6396 - 6402
• a: 12.033 ± 0.006 Å
• b: 14.668 ± 0.007 Å
• c: 27.099 ± 0.012 Å
• α: 81.48 ± 0.02°
• β: 88.19 ± 0.02°
• γ: 69.49 ± 0.02°
• Cell volume: 4429 ± 4 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: 0.1301
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2262
• Weighted residual factors for all reflections included in the refinement: 0.2547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No