Information card for entry 4301910

Structure parameters

• Formula: C66 H80 N16 P2 U2
• Calculated formula: C66 H80 N16 P2 U2
• SMILES: Cc1cc(C)[n]2n1[U]1342(n2c(cc(C)[n]12)C)([n]1n3c(cc1C)C)(n1c(C)cc(C)[n]41)[P](c1ccccc1)(c1ccccc1)CC[P](c1ccccc1)(c1ccccc1)[U]1234(n5c(cc(C)[n]15)C)(n1c(cc(C)[n]21)C)([n]1n3c(cc1C)C)n1c(C)cc(C)[n]41
• Title of publication: Magnetic Exchange Coupling in Actinide-Containing Molecules
• Authors of publication: Jeffrey D. Rinehart; T. David Harris; Stosh A. Kozimor; Bart M. Bartlett; Jeffrey R. Long
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3382 - 3395
• a: 12.057 ± 0.004 Å
• b: 18.138 ± 0.006 Å
• c: 30.404 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6649 ± 4 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No