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Information card for entry 7209098
Preview
| Coordinates | 7209098.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H42 N8 O8 |
|---|---|
| Calculated formula | C26 H42 N8 O8 |
| SMILES | C(=O)(c1cnc(cc1)c1ccc(C(=O)[O-])cn1)[O-].C1CCN2C(=[NH+]1)NCCC2.O.O.C1CCN2C(=[NH+]1)NCCC2.O.O |
| Title of publication | A supramolecular 2 : 1 guanidinium‒carboxylate based building block for generation of water channels and clusters in organic materials |
| Authors of publication | Yadav, Vitthal N.; Görbitz, Carl Henrik |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 439 |
| a | 8.5504 ± 0.0012 Å |
| b | 9.4858 ± 0.0013 Å |
| c | 10.3928 ± 0.0014 Å |
| α | 66.749 ± 0.001° |
| β | 69.257 ± 0.001° |
| γ | 89.901 ± 0.002° |
| Cell volume | 714.86 ± 0.17 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0426 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180421 (current) | 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 7/20/90. |
7209098.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7209098.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7209098.cif |
| 73584 | 2013-02-20 | cif/ Adding structures of 7209097, 7209098 via cif-deposit CGI script. |
7209098.cif |
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Users of the data should acknowledge the original authors of the
structural data.