Information card for entry 1560143

Structure parameters

• Formula: C108 H172 N4 Na4 O12
• Calculated formula: C108 H172 N4 Na4 O12
• SMILES: [Na]12([O]=C([O]3[Na]4([O]=C([O]2[Na]2([O]=C([O]1[Na]3([O]=C([O]42)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]1CCCC1)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]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: 32.0084 ± 0.0005 Å
• b: 32.0084 ± 0.0005 Å
• c: 32.0084 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 32793.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No