Information card for entry 7249514

Structure parameters

• Formula: C27 H31 N4 Nd O10
• Calculated formula: C27 H31 N4 Nd O10
• 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: 10.4589 ± 0.0017 Å
• b: 12.0484 ± 0.0019 Å
• c: 12.74 ± 0.002 Å
• α: 93.854 ± 0.008°
• β: 113.574 ± 0.008°
• γ: 91.387 ± 0.008°
• Cell volume: 1465.8 ± 0.4 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: 0.0213
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No