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Information card for entry 4105181
Preview
| Coordinates | 4105181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H9 Ba O8.5 |
|---|---|
| Calculated formula | C4 H9 Ba O8.5 |
| SMILES | C(=O)([C@@H]([C@H](C(=O)[O-])O)O)[O-].[Ba+2].O.O.O.C(=O)([C@H]([C@@H](C(=O)[O-])O)O)[O-].[Ba+2].O.O |
| Title of publication | Phase Selection and Energetics in Chiral Alkaline Earth Tartrates and Their Racemic and Meso Analogues: Synthetic, Structural, Computational, and Calorimetric Studies |
| Authors of publication | Leah N. Appelhans; Monica Kosa; A. V. Radha; Petra Simoncic; Alexandra Navrotsky; Michele Parrinello; Anthony K. Cheetham |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 15375 - 15386 |
| a | 18.7973 ± 0.0016 Å |
| b | 5.1127 ± 0.0004 Å |
| c | 18.5512 ± 0.0016 Å |
| α | 90° |
| β | 104.305 ± 0.002° |
| γ | 90° |
| Cell volume | 1727.6 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0588 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0678 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271679 (current) | 2022-01-02 | cif/4: Fixing some Z values and formulae |
4105181.cif |
| 178797 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/51. |
4105181.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105181.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105181.cif |
| 30375 | 2011-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4105181 via cif-deposit CGI script. |
4105181.cif |
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Users of the data should acknowledge the original authors of the
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