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Information card for entry 4500369
Preview
| Coordinates | 4500369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C9 H6 N6 |
|---|---|
| Calculated formula | C9 H6 N6 |
| SMILES | c12n(ccn1)c1n(c3n2ccn3)ccn1 |
| 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 | 7.2138 ± 0.0012 Å |
| b | 8.3667 ± 0.0015 Å |
| c | 8.8361 ± 0.0013 Å |
| α | 99.826 ± 0.013° |
| β | 113.825 ± 0.01° |
| γ | 110.721 ± 0.011° |
| Cell volume | 424.55 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0753 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1697 |
| Weighted residual factors for all reflections included in the refinement | 0.197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| 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. |
4500369.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. |
4500369.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. |
4500369.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500369.cif |
| 34470 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500369 via cif-deposit CGI script. |
4500369.cif |
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Users of the data should acknowledge the original authors of the
structural data.