Information card for entry 1515301

Structure parameters

• Common name: (S,S)-(-)-octamethylene bis(3,3,3-trifluorolactate)
• Formula: C14 H20 F6 O6
• Calculated formula: C14 H20 F6 O6
• SMILES: O[C@H](C(F)(F)F)C(=O)OCCCCCCCCOC(=O)[C@@H](C(F)(F)F)O
• Title of publication: Hydrogen gas storage in fluorinated ultramicroporous tunnel crystal.
• Authors of publication: Kataoka, Keisuke; Katagiri, Toshimasa
• Journal of publication: Nanoscale
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 16
• Pages of publication: 5098 - 5101
• a: 22.9706 ± 0.0005 Å
• b: 5.146 ± 0.0001 Å
• c: 8.0376 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 950.1 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No