Information card for entry 7200402

Structure parameters

• Common name: (S,S)-(-)-decamethylene bis(3,3,3-trifluorolactate) hexane ether mixed solvate
• Formula: C18.12 H29 F6 O6.08
• Calculated formula: C16 H24 F6 O6
• SMILES: FC([C@H](C(=O)OCCCCCCCCCCOC(=O)[C@@H](C(F)(F)F)O)O)(F)F
• Title of publication: Gas storage in soft 1D nano-tunnels by the induced fit of a serration structure
• Authors of publication: Katagiri, Toshimasa; Takahashi, Satoshi; Tanaka, Yasuhiro; Kawabata, Kouji; Hattori, Yoshiyuki; Kaneko, Katsumi; Uneyama, Kenji
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 347
• a: 28.6832 ± 0.0008 Å
• b: 5.0572 ± 0.0001 Å
• c: 7.9245 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1149.5 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No