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Information card for entry 7203100
Preview
| Coordinates | 7203100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H13 N3 O3 |
|---|---|
| Calculated formula | C11 H13 N3 O3 |
| SMILES | [O-]C(=O)c1ccccc1.O=C1C[N+](=C(N1)N)C |
| Title of publication | Recognition of creatinine by weak aromatic acids in solid phase along with their supramolecular network |
| Authors of publication | Goswami, Shyamaprosad; Jana, Subrata; Hazra, Anita; Fun, Hoong-Kun; Anjum, Shazia; Atta-ur-Rahman |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 712 - 718 |
| a | 6.9095 ± 0.0005 Å |
| b | 10.2699 ± 0.0007 Å |
| c | 16.4105 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1164.49 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203100.cif |
| 180362 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/31. |
7203100.cif |
| 132270 | 2015-02-22 | cif/7/20/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 7203100, 7203101, 7203102. |
7203100.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203100.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203100.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203100.cif |
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Users of the data should acknowledge the original authors of the
structural data.