Information card for entry 7203265

Structure parameters

• Common name: (-)-Octamethylene-(S,S)-bis(3,3,3-trichlorolactate)
• Formula: C14 H20 Cl6 O6
• Calculated formula: C14 H20 Cl6 O6
• SMILES: ClC([C@H](C(=O)OCCCCCCCCOC(=O)[C@@H](C(Cl)(Cl)Cl)O)O)(Cl)Cl
• 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: 21.7785 ± 0.0017 Å
• b: 5.7582 ± 0.0002 Å
• c: 8.4827 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1063.77 ± 0.13 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: 0.0505
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No