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Information card for entry 2106014
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| Coordinates | 2106014.cif |
|---|---|
| Structure factors | 2106014.hkl |
| Original IUCr paper | HTML |
| Formula | C12 H19 Cl N8 O3 |
|---|---|
| Calculated formula | C12 H19 Cl N8 O3 |
| SMILES | n1c(cc([O-])[nH]c1=O)Cl.[nH+]1c(N)nc(N)nc1C.CC(=O)N(C)C |
| Title of publication | Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives |
| Authors of publication | Gerhardt, Valeska; Egert, Ernst |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 209 - 220 |
| a | 6.997 ± 0.0005 Å |
| b | 8.614 ± 0.0005 Å |
| c | 13.8513 ± 0.0009 Å |
| α | 85.725 ± 0.005° |
| β | 84.516 ± 0.005° |
| γ | 75.572 ± 0.005° |
| Cell volume | 803.7 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0428 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181879 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/60. |
2106014.cif 2106014.hkl |
| 180918 | 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 2/10/60. |
2106014.cif 2106014.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2106014.cif 2106014.hkl |
| 171414 | 2015-12-10 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with values ';' from multiple entries. |
2106014.cif 2106014.hkl |
| 134581 | 2015-04-02 | cif/ hkl/ Adding structures of 2106012, 2106013, 2106014, 2106015, 2106016, 2106017, 2106018, 2106019 via cif-deposit CGI script. |
2106014.cif 2106014.hkl |
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Users of the data should acknowledge the original authors of the
structural data.