Information card for entry 7101845

Structure parameters

• Formula: C26 H50 Li2 N4
• Calculated formula: C26 H50 Li2 N4
• SMILES: [Li]12345([N](C)(C)CC[N]1(C)C)[c]1(C)[c]2(C)[c]3(C)[c]42([Li]34678[N](C)(C)CC[N]3(C)C)[c]4(C)[c]6(C)[c]7(C)[c]1258
• Title of publication: The hexamethylpentalene dianion and other reagents for organometallic pentalene chemistry.
• Authors of publication: Ashley, Andrew E; Cowley, Andrew R; O'Hare, Dermot
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 15
• Pages of publication: 1512 - 1514
• a: 10.8575 ± 0.0002 Å
• b: 9.3133 ± 0.0002 Å
• c: 14.1063 ± 0.0003 Å
• α: 90°
• β: 90.8093 ± 0.0007°
• γ: 90°
• Cell volume: 1426.27 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 4
• 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: 0.0934
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections: 0.1117
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No