Information card for entry 4314461

Structure parameters

• Formula: C27 H42 Cl N3 U
• Calculated formula: C27 H42 Cl N3 U
• SMILES: [U]123456789(Cl)([N]%10=C%11N1CCCN%11CCC%10)([c]1([c]9([c]2([c]3([c]41C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• Title of publication: Uranium Metallocene Complexes of the 1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidinato Ligand, (hpp)-
• Authors of publication: William J. Evans; Elizabeth Montalvo; Joseph W. Ziller; Antonio G. DiPasquale; Arnold L. Rheingold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 222 - 228
• a: 8.8192 ± 0.0006 Å
• b: 17.3674 ± 0.0012 Å
• c: 17.212 ± 0.0012 Å
• α: 90°
• β: 92.916 ± 0.001°
• γ: 90°
• Cell volume: 2632.9 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No