Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7151721
Preview
| Coordinates | 7151721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C37 H31 N5 O4 |
|---|---|
| Calculated formula | C37 H31 N5 O4 |
| SMILES | c1cccc2c1c(ccc2)/C=N/NC(=[NH2+])NN=Cc1cccc2c1cccc2.c1c(cccc1)C(=O)O.c1(ccccc1)C(=O)[O-] |
| Title of publication | Functionalized guanidinium chloride based colourimetric sensors for fluoride and acetate: single crystal X-ray structural evidence of -NH deprotonation and complexation. |
| Authors of publication | Bose, Purnandhu; Ahamed, B. Nisar; Ghosh, Pradyut |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 1972 - 1979 |
| a | 14.5032 ± 0.001 Å |
| b | 9.6882 ± 0.0007 Å |
| c | 44.522 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6255.8 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1005 |
| Residual factor for significantly intense reflections | 0.0879 |
| Weighted residual factors for significantly intense reflections | 0.2308 |
| Weighted residual factors for all reflections included in the refinement | 0.2407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| 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. |
7151721.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7151721.cif |
| 180303 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17. |
7151721.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151721.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151721.cif |
| 15005 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7151720, 7151721, 7151722 via cif-deposit CGI script. |
7151721.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.