Information card for entry 1546357

Structure parameters

• Chemical name: [K(Kryptofix-2,2,2)][mBDCA-5t-5H]
• Formula: C66 H101 K N10 O12
• Calculated formula: C66 H101 K N10 O12
• SMILES: [K]1234567[O]8CC[N]96CC[O]4CC[O]5CC[N]7(CC[O]1CC[O]3CC9)CC[O]2CC8.[O-]C1=NCCN2CCNC(=O)c3cc(C(=O)NCCN(CCNC(=O)c4cc(C(=O)NCC2)cc(c4)C(C)(C)C)CCNC(=O)c2cc1cc(C(C)(C)C)c2)cc(c3)C(C)(C)C
• Title of publication: On the incompatibility of lithium-O2 battery technology with CO2
• Authors of publication: Zhang, Shiyu; Nava, Matthew Jordan; Chow, Gary; Lopez, Nazario; Wu, Gang; Britt, R. David; Nocera, Daniel G.; Cummins, Christopher
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 37.565 ± 0.003 Å
• b: 20.3058 ± 0.0016 Å
• c: 22.5109 ± 0.0018 Å
• α: 90°
• β: 118.616 ± 0.002°
• γ: 90°
• Cell volume: 15074 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0924
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No