Information card for entry 7203263

Structure parameters

• Common name: Hexamethylene-(R,R)-bis(3,3-difluorolactate)
• Formula: C12 H18 F4 O6
• Calculated formula: C12 H18 F4 O6
• SMILES: C(=O)(OCCCCCCOC(=O)[C@H](C(F)F)O)[C@@H](O)C(F)F
• Title of publication: Isomorphic supramolecular structures via one-dimensional hydrogen bonding motifs in crystals of chiral difluorolactates, trichlorolactates and trifluorolactates
• Authors of publication: Takahashi, Satoshi; Jukurogi, Tatsuya; Katagiri, Toshimasa; Uneyama, Kenji
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 320
• a: 18.8223 ± 0.0006 Å
• b: 5.1467 ± 0.0001 Å
• c: 7.7739 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 753.08 ± 0.04 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No