Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018059
Preview
| Coordinates | 2018059.cif |
|---|---|
| Structure factors | 2018059.hkl |
| Original IUCr paper | HTML |
| Chemical name | sodium bis(6-carboxy-1-hydroxy-3-oxo-1,3-dihydro-2,1-benzoxaborol-1-yl)oxidanium |
|---|---|
| Formula | C16 H15 B2 Na O13 |
| Calculated formula | C16 H15 B2 Na O13 |
| SMILES | [Na+].[OH]([B@@]1(c2cc(ccc2C(=O)O1)C(=O)O)O)[B@@]1(OC(=O)c2c1cc(cc2)C(=O)O)O.O.O |
| Title of publication | A sodium salt of the dimer of boronoterephthalic acid anhydride |
| Authors of publication | Simmons, Scott; Fratini, Albert; Benin, Vladimir |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m123 - m125 |
| a | 6.7195 ± 0.0005 Å |
| b | 7.1118 ± 0.0004 Å |
| c | 19.2802 ± 0.0012 Å |
| α | 80.061 ± 0.005° |
| β | 81.798 ± 0.006° |
| γ | 83.04 ± 0.006° |
| Cell volume | 893.83 ± 0.1 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2018059.cif 2018059.hkl |
| 180849 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018059.cif 2018059.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018059.cif 2018059.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018059.cif 2018059.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018059.cif 2018059.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018059.cif 2018059.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018059.cif 2018059.hkl |
| 20038 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018059 via cif-deposit CGI script. |
2018059.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.