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Information card for entry 2105085
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| Coordinates | 2105085.cif |
|---|---|
| Structure factors | 2105085.hkl |
| Original IUCr paper | HTML |
| Common name | TDIC |
|---|---|
| Chemical name | toluene-2,4-diisocyanate |
| Formula | C18 H12 N4 O4 |
| Calculated formula | C18 H12 N4 O4 |
| SMILES | O=C=Nc1cc(ccc1C)N1C(=O)N(c2ccc(c(c2)N=C=O)C)C1=O |
| Title of publication | Form, function and functionality of two dimeric toluene-2,4-diisocyanate polymorphs |
| Authors of publication | Vella-Zarb, Liana; Dinnebier, Robert E. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | 204 - 208 |
| a | 4.53125 ± 0.00008 Å |
| b | 5.99235 ± 0.00008 Å |
| c | 14.7567 ± 0.0003 Å |
| α | 88.2562 ± 0.0012° |
| β | 81.6029 ± 0.0015° |
| γ | 81.2337 ± 0.0013° |
| Cell volume | 391.747 ± 0.012 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54059 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180909 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/50. |
2105085.cif 2105085.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2105085.cif 2105085.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105085.cif 2105085.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. | 2105085.cif 2105085.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2105085.cif 2105085.hkl |
| 55567 | 2012-05-05 | cif/ Adding structures of 2105085, 2105086 via cif-deposit CGI script. |
2105085.cif |
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Users of the data should acknowledge the original authors of the
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