Information card for entry 4126579

Structure parameters

• Formula: C84 H210 K2 N12 O15 Sc2 Si12
• Calculated formula: C84 H210 K2 N12 O15 Sc2 Si12
• SMILES: [Sc]([N]#[N][Sc](N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O(CC)CC.O(CC)CC.O(CC)CC
• Title of publication: An End-on Bridging Dinitrogen Complex of Scandium.
• Authors of publication: Woen, David; Chen, Guo P.; Ziller, Joseph W.; Boyle, Timothy J.; Furche, Filipp; Evans, William J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 15.191 ± 0.003 Å
• b: 20.455 ± 0.003 Å
• c: 21.079 ± 0.003 Å
• α: 75.08 ± 0.002°
• β: 79.41 ± 0.002°
• γ: 78.139 ± 0.002°
• Cell volume: 6134.4 ± 1.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No