Information card for entry 1560142

Structure parameters

• Formula: C144 H224 N6 Na12 O12
• Calculated formula: C144 H224 N6 Na12 O12
• SMILES: [Na]123[O]456C([O]71[Na][O]18[Na]947[O]42(C8=C2N(C(CC2(CC)CC)(C)C)c2c(cccc2C(C)C)C(C)C)[Na]27[O]([Na]1)C(=C1N(C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C)[O]192[Na]2[O]897C([O]7%10[Na][O]%11[Na]48[O]43(C%11=C3N(C(CC3(CC)CC)(C)C)c3c(cccc3C(C)C)C(C)C)[Na]39%10[O]2([Na]7)C(=C2N(C(CC2(CC)CC)(C)C)c2c(cccc2C(C)C)C(C)C)[O]3([Na]54)[Na]61)=C1N(C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C.CCCCCC
• 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: 16.206 ± 0.0005 Å
• b: 29.7416 ± 0.0009 Å
• c: 30.0188 ± 0.0008 Å
• α: 90°
• β: 102.473 ± 0.002°
• γ: 90°
• Cell volume: 14127.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1231
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No