Information card for entry 4077647

Structure parameters

• Formula: C56 H76 Li4 N4 O4
• Calculated formula: C56 H76 Li4 N4 O4
• SMILES: c12C3(CCCCC3)c3ccc([n]34[Li]3[O]5CCCC5)C5(CCCCC5)c5ccc([n]53[Li]3[O]5CCCC5)C5(CCCCC5)c5ccc([n]53[Li]3[O]5CCCC5)C5(CCCCC5)c([n]23[Li]4[O]2CCCC2)cc1
• Title of publication: Dinitrogen Labile Coordination versus Four-Electron Reduction, THF Cleavage, and Fragmentation Promoted by a (calix-tetrapyrrole)Sm(II) Complex
• Authors of publication: Guan, Jingwen; Dubé, Tiffany; Gambarotta, Sandro; Yap, Glenn P. A.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 4820 - 4827
• a: 14.443 ± 0.001 Å
• b: 14.443 ± 0.001 Å
• c: 12.267 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2558.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2179
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No