Information card for entry 7205653

Structure parameters

• Formula: C4 H5 Ca0.5 O2
• Calculated formula: C4 H5 Ca0.5 O2
• Title of publication: Stereospecific solid-state cyclodimerization of bis(trans-2-butenoato)calcium and triaquabis(trans-2-butenoato)magnesium
• Authors of publication: Hickey, Magali B.; Schlam, Roxana F.; Guo, Chengyun; Cho, Tae H.; Snider, Barry B.; Foxman, Bruce M.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3146
• a: 14.536 ± 0.003 Å
• b: 5.2295 ± 0.0005 Å
• c: 6.4483 ± 0.0008 Å
• α: 90°
• β: 100.415 ± 0.013°
• γ: 90°
• Cell volume: 482.1 ± 0.13 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No