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Information card for entry 4500370
Preview
| Coordinates | 4500370.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C9 H7 N6 O0.5 |
|---|---|
| Calculated formula | C9 H7 N6 O0.5 |
| SMILES | c12n(ccn1)c1n(c3n2ccn3)ccn1.O |
| Title of publication | Facile Synthesis and Structures of Cyclic Triimidazole and Its Boric Acid Adduct |
| Authors of publication | Schubert, David M.; Natan, Daniel T.; Wilson, Duane C.; Hardcastle, Kenneth I. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 843 - 850 |
| a | 7.5608 ± 0.0003 Å |
| b | 7.5669 ± 0.0005 Å |
| c | 15.8436 ± 0.0008 Å |
| α | 84.504 ± 0.003° |
| β | 81.269 ± 0.003° |
| γ | 87.038 ± 0.003° |
| Cell volume | 891.18 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211066 (current) | 2018-09-19 | cif/4/ Updating bibliography in entries 4500369-4500371, 4510899. Marking entry 4510899 as a duplicate of entry 4500370. |
4500370.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500370.cif |
| 179534 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/03. |
4500370.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500370.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4500370.cif |
| 34471 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500370 via cif-deposit CGI script. |
4500370.cif |
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Users of the data should acknowledge the original authors of the
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