Information card for entry 1514244

Structure parameters

• Chemical name: (G2)1-LiDCTA
• Formula: C20 H28 Li2 N10 O6
• Calculated formula: C20 H28 Li2 N10 O6
• SMILES: [Li]123([O](C)CC[O]1CC[O]2C)n1[n](nc(c1C#N)C#N)[Li]12([O](C)CC[O]1CC[O]2C)n1[n]3nc(c1C#N)C#N
• Title of publication: Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI
• Authors of publication: McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 15
• Pages of publication: 7781
• a: 9.1877 ± 0.0002 Å
• b: 9.2708 ± 0.0002 Å
• c: 9.6723 ± 0.0002 Å
• α: 104.991 ± 0.0012°
• β: 111.404 ± 0.0012°
• γ: 103.684 ± 0.0013°
• Cell volume: 688.94 ± 0.03 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No