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Information card for entry 1552105
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| Coordinates | 1552105.cif |
|---|---|
| Structure factors | 1552105.hkl |
| Original paper (by DOI) | HTML |
| Common name | Bis(2-methyllactato)borate tetrahydrate |
|---|---|
| Chemical name | 3,3,8,8-Tetramethyl-1,4,6,9-tetraoxa-λ^4^-boraspiro[4.4]nonane-2,7-dione tetrahydrate |
| Formula | C8 H20 B O10 |
| Calculated formula | C8 H20 B O10 |
| SMILES | [B]12(OC(=O)C(C)(C)O1)OC(=O)C(C)(C)O2.[OH2][H][OH2].O.O |
| Title of publication | Bis(2-methyllactato)borate tetrahydrate |
| Authors of publication | Gokila, Govindharajan; Thiruvalluvar, Aravazhi Amalan; Ramachandra Raja, Chidambaram |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 7 |
| Pages of publication | x190982 |
| a | 7.0809 ± 0.0001 Å |
| b | 16.7912 ± 0.0003 Å |
| c | 6.5001 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 772.84 ± 0.02 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0383 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217014 (current) | 2019-07-13 | cif/ hkl/ Adding structures of 1552105 via cif-deposit CGI script. |
1552105.cif 1552105.hkl |
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Users of the data should acknowledge the original authors of the
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