Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238148
Preview
| Coordinates | 2238148.cif |
|---|---|
| Structure factors | 2238148.hkl |
| Original IUCr paper | HTML |
| Chemical name | Boric acid‒1,10-phenanthroline (2/1) |
|---|---|
| Formula | C12 H14 B2 N2 O6 |
| Calculated formula | C12 H14 B2 N2 O6 |
| SMILES | c1ccc2c(n1)c1ncccc1cc2.OB(O)O.OB(O)O |
| Title of publication | A co-crystal of 1,10-phenanthroline with boric acid: a novel aza-aromatic complex |
| Authors of publication | Mirjafari, Arsalan; Pham, Lam; Smith, Philip J.; Sykora, Richard E.; Davis, Jr, James H. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1067 - o1068 |
| a | 7.139 ± 0.0013 Å |
| b | 9.6189 ± 0.0013 Å |
| c | 10.4756 ± 0.0015 Å |
| α | 93.767 ± 0.011° |
| β | 101.546 ± 0.014° |
| γ | 90.644 ± 0.013° |
| Cell volume | 703.05 ± 0.19 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0529 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/81. |
2238148.cif 2238148.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238148.cif 2238148.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238148.cif 2238148.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238148.cif 2238148.hkl |
| 87390 | 2013-08-27 | cif/ Adding structures of 2238148 via cif-deposit CGI script. |
2238148.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.