Information card for entry 7240623

Structure parameters

• Formula: C27 H25 N7 O15 Th
• Calculated formula: C27 H25 N7 O15 Th
• SMILES: [Th]123456(OC(=O)c7[n]4c(C(=O)O1)ccc7)(OC(=O)c1[n]6c(C(=O)O3)ccc1)OC(=O)c1[n]5c(C(=O)O2)ccc1.O.O.[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.O
• Title of publication: Crystallographic structure and crystal field parameters in the [An^IV(DPA)₃]^2- series, An = Th, U, Np, Pu.
• Authors of publication: Autillo, Matthieu; Islam, Md Ashraful; Jung, Julie; Pilmé, Julien; Galland, Nicolas; Guerin, Laetitia; Moisy, Philippe; Berthon, Claude; Tamain, Christelle; Bolvin, Hélène
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 25
• Pages of publication: 14293 - 14308
• a: 9.8122 ± 0.0006 Å
• b: 20.4453 ± 0.0011 Å
• c: 15.9721 ± 0.0008 Å
• α: 90°
• β: 104.283 ± 0.002°
• γ: 90°
• Cell volume: 3105.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No