Information card for entry 1514246

Structure parameters

• Common name: DM730
• Formula: C14 H20 F3 Li N4 O4
• Calculated formula: C14 H20 F3 Li N4 O4
• SMILES: N#Cc1c([n]c2C(F)([F][Li]34([O](CC[O]3C)C)([O](CC[O]4C)C)[n]12)F)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: 8.5394 ± 0.0002 Å
• b: 9.0672 ± 0.0002 Å
• c: 12.4686 ± 0.0003 Å
• α: 84.359 ± 0.001°
• β: 84.592 ± 0.001°
• γ: 86.347 ± 0.001°
• Cell volume: 955.03 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No