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Information card for entry 4000416
Preview
| Coordinates | 4000416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | guanidinium propylbenzenesulfonate |
|---|---|
| Formula | C10 H17 N3 O3 S |
| Calculated formula | C10 H17 N3 O3 S |
| SMILES | [O-]S(c1ccc(cc1)CCC)(=O)=O.NC(=[NH2+])N |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2004 |
| a | 22.13 ± 0.002 Å |
| b | 7.5101 ± 0.0008 Å |
| c | 7.6858 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1277.4 ± 0.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1878 |
| Weighted residual factors for all reflections included in the refinement | 0.2002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-20 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4000416.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4000416.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
4000416.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4000416.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4000416.cif |
| 725 | 2009-05-14 | cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ | xargs grep -l _atom_site_symetry_multiplicity \ | xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/' |
4000416.cif |
| 20 | 2008-01-26 | Removing white space at the end of all lines from all COD CIF files: in the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\s+\n$/\n/' |
4000416.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4000416.cif |
| 14 | 2008-01-13 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4000416.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4000416.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4000416.cif |
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Users of the data should acknowledge the original authors of the
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