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Information card for entry 4502246
Preview
| Coordinates | 4502246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | H3N(CH2)2NH2(CH2)2NH3(cdm)3 |
|---|---|
| Chemical name | diethylenetriammonium carbamoyldicyanomethanide |
| Formula | C16 H22 N12 O3 |
| Calculated formula | C16 H22 N12 O3 |
| SMILES | [O-]C(N)=C(C#N)C#N.[O-]C(N)=C(C#N)C#N.[O-]C(N)=C(C#N)C#N.[NH3+]CC[NH2+]CC[NH3+] |
| Title of publication | Di- and Triammonium Salts of Carbamoyldicyanomethanide, C(CN)2(CONH2)−: Layered Organic Architectures |
| Authors of publication | Turner, David R.; Batten, Stuart R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 2501 |
| a | 21.2008 ± 0.001 Å |
| b | 14.6416 ± 0.0007 Å |
| c | 13.6827 ± 0.0007 Å |
| α | 90° |
| β | 111.146 ± 0.002° |
| γ | 90° |
| Cell volume | 3961.3 ± 0.3 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.137 |
| Residual factor for significantly intense reflections | 0.093 |
| Weighted residual factors for significantly intense reflections | 0.1489 |
| Weighted residual factors for all reflections included in the refinement | 0.1697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4502246.cif |
| 179553 | 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 4/50/22. |
4502246.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502246.cif |
| 36309 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502243, 4502244, 4502245, 4502246 via cif-deposit CGI script. |
4502246.cif |
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Users of the data should acknowledge the original authors of the
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