Information card for entry 1560141

Structure parameters

• Formula: C58 H94 Li2 N2 O7
• Calculated formula: C58 H94 Li2 N2 O7
• SMILES: [Li]1([O]=C(O[Li]2([O]=C(O1)C1=[N+](C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1)C1=[N+](C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C)([O]12CCCC1)[O]1CCCC1
• Title of publication: Soluble, crystalline, and thermally stable alkali CO2− and carbonite (CO22−) clusters supported by cyclic(alkyl)(amino) carbenes
• Authors of publication: Freeman, Lucas A.; Obi, Akachukwu D.; Machost, Haleigh R.; Molino, Andrew; Nichols, Asa W.; Dickie, Diane A.; Wilson, David J. D.; Machan, Charles W.; Gilliard, Robert J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3544 - 3550
• a: 16.8366 ± 0.0018 Å
• b: 13.6239 ± 0.0015 Å
• c: 24.398 ± 0.003 Å
• α: 90°
• β: 91.454 ± 0.002°
• γ: 90°
• Cell volume: 5594.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No