Information card for entry 4026663

Structure parameters

• Formula: C124 H158 B2 N4 Na2 O9
• Calculated formula: C124 H158 B2 N4 Na2 O9
• SMILES: [Na]1([O]=C(O[Na]([O]=C(O1)c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O](CC)CC)c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O](CC)CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Imidazolidene Carboxylate Bound MBPh4 Complexes (M = Li, Na) and Their Relevance in Transcarboxylation Reactions
• Authors of publication: Bret R. Van Ausdall; Nils F. Poth; Virginia A. Kincaid; Atta M. Arif; Janis Louie
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8413 - 8420
• a: 17.5229 ± 0.0003 Å
• b: 15.4122 ± 0.0003 Å
• c: 21.8343 ± 0.0004 Å
• α: 90°
• β: 102.511 ± 0.0008°
• γ: 90°
• Cell volume: 5756.69 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• 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: 0.1031
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No