Information card for entry 7206369

Structure parameters

• Formula: C5 H8 Li N O3
• Calculated formula: C5 H8 Li N O3
• SMILES: [Li][O]=CN.[O-]C(=O)/C=C/C
• Title of publication: Chemo- and stereospecific solid-state dimerization of lithium trans-2-butenoate and lithium trans-2-butenoate formamide solvate
• Authors of publication: Shang, Wen; Hickey, Magali B.; Enkelmann, Volker; Snider, Barry B.; Foxman, Bruce M.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 4339
• a: 23.2503 ± 0.0007 Å
• b: 4.9968 ± 0.0003 Å
• c: 14.8231 ± 0.0005 Å
• α: 90°
• β: 120.128 ± 0.0014°
• γ: 90°
• Cell volume: 1489.46 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No