Information card for entry 4324449

Structure parameters

• Formula: C56 H136 Er2 N6 Na O8 Si8
• Calculated formula: C56 H136 Er2 N6 Na O8 Si8
• SMILES: C[Si](C)(C)N([Er]1(N([Si](C)(C)C)[Si](C)(C)C)([O]2CCCC2)[N]2=[N]1[Er]2(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)[O]1CCCC1)[Si](C)(C)C.[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: (N2)3- Radical Chemistry via Trivalent Lanthanide Salt/Alkali Metal Reduction of Dinitrogen: New Syntheses and Examples of (N2)2- and (N2)3- Complexes and Density Functional Theory Comparisons of Closed Shell Sc3+, Y3+, and Lu3+ versus 4f9 Dy3+
• Authors of publication: Ming Fang; Jefferson E. Bates; Sara E. Lorenz; David S. Lee; Daniel B. Rego; Joseph W. Ziller; Filipp Furche; William J. Evans
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1459 - 1469
• a: 12.834 ± 0.002 Å
• b: 19.587 ± 0.003 Å
• c: 16.106 ± 0.003 Å
• α: 90°
• β: 92.12 ± 0.002°
• γ: 90°
• Cell volume: 4045.9 ± 1.2 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 7
• 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: 0.0289
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No