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Information card for entry 7052662
Preview
| Coordinates | 7052662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H22 N4 O4 |
|---|---|
| Calculated formula | C8 H22 N4 O4 |
| SMILES | C(=O)(N)N.C(CCCCCO)O.C(=O)(N)N |
| Title of publication | Structural diversity, but no polymorphism, in a homologous family of co-crystals of urea and α,ω-dihydroxyalkanes |
| Authors of publication | Martí-Rujas, Javier; Kariuki, Benson M.; Hughes, Colan E.; Morte-Ródenas, Anabel; Guo, Fang; Glavcheva-Laleva, Zornitza; Taştemür, Kemal; Ooi, Li-ling; Yeo, Lily; Harris, Kenneth D. M. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 7 |
| Pages of publication | 1515 |
| a | 5.1642 ± 0.0002 Å |
| b | 7.4945 ± 0.0003 Å |
| c | 8.4337 ± 0.0003 Å |
| α | 94.823 ± 0.002° |
| β | 96.022 ± 0.003° |
| γ | 101.486 ± 0.003° |
| Cell volume | 316.26 ± 0.02 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0532 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1465 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180080 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/26. |
7052662.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052662.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052662.cif |
| 23720 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7052662, 7052663, 7052664, 7052665, 7052666, 7052667 via cif-deposit CGI script. |
7052662.cif |
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Users of the data should acknowledge the original authors of the
structural data.