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Information card for entry 4000071
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| Coordinates | 4000071.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | bis(guanidinium)(4,4'-biphenyldisulfonate).0.75(1,7-dimethylnaphthalene) |
|---|---|
| Formula | C23 H29 N6 O6 S2 |
| Calculated formula | C14 H20 N6 O6 S2 |
| SMILES | [O-]S(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-].NC(=[NH2+])N.NC(=[NH2+])N |
| Title of publication | Shape-Selective Separation of Molecular Isomers with Tunable Hydrogen-Bonded Host Frameworks |
| Authors of publication | Pivovar, Adam M.; Holman, K. Travis; Ward, Michael D. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2001 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3018 |
| a | 6.2313 ± 0.0008 Å |
| b | 7.1774 ± 0.001 Å |
| c | 14.736 ± 0.002 Å |
| α | 78.793 ± 0.002° |
| β | 89.763 ± 0.002° |
| γ | 86.279 ± 0.002° |
| Cell volume | 645.11 ± 0.15 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 | 0.0497 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4000071.cif |
| 125852 | 2014-10-25 | cif/4/00/ (saulius@kolibris) Updatin the last four files from 10.1021/cm0104452. |
4000071.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4000071.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. |
4000071.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/' |
4000071.cif |
| 133 | 2008-02-21 | 4000071.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/' |
4000071.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4000071.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. |
4000071.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) |
4000071.cif |
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Users of the data should acknowledge the original authors of the
structural data.