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Information card for entry 7207656
Preview
| Coordinates | 7207656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | co-crystal phenobarbital + nembutal |
|---|---|
| Formula | C23 H30 N4 O6 |
| Calculated formula | C23 H24.94 N4 O6 |
| Title of publication | Supramolecular constructs and thermodynamic stability of four polymorphs and a co-crystal of pentobarbital (nembutal) |
| Authors of publication | Rossi, Denise; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 2494 |
| a | 12.6733 ± 0.0011 Å |
| b | 20.6887 ± 0.0019 Å |
| c | 10.2529 ± 0.0007 Å |
| α | 90° |
| β | 118.458 ± 0.009° |
| γ | 90° |
| Cell volume | 2363.4 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1182 |
| Residual factor for significantly intense reflections | 0.1026 |
| Weighted residual factors for significantly intense reflections | 0.1762 |
| Weighted residual factors for all reflections included in the refinement | 0.1813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180407 (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 7/20/76. |
7207656.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' |
7207656.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207656.cif |
| 52059 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207653, 7207654, 7207655, 7207656, 7207657 via cif-deposit CGI script. |
7207656.cif |
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