Information card for entry 4314464

Structure parameters

• Formula: C54 H84 N6 Se U2
• Calculated formula: C54 H84 N6 Se U2
• SMILES: [U]123456789([Se][U]%11%12%13%14%15%16%17%18%19([N]%21=C%22N%11CCCN%22CCC%21)([c]%11([c]%15([c]%14([c]%13([c]%12%11C)C)C)C)C)[c]%11([c]%16([c]%17([c]%18([c]%19%11C)C)C)C)C)([N]%11=C%12N1CCCN%12CCC%11)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)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: 15.2203 ± 0.0006 Å
• b: 16.9397 ± 0.0007 Å
• c: 19.8735 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5123.9 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No