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Information card for entry 7207655
Preview
| Coordinates | 7207655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | pentobarbital, nembutal |
|---|---|
| Chemical name | 5-ethyl,5-(1-methylbutyl)barbituric acid |
| Formula | C11 H18 N2 O3 |
| Calculated formula | C11 H18 N2 O3 |
| 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 | 14.5136 ± 0.001 Å |
| b | 6.8344 ± 0.0003 Å |
| c | 12.4979 ± 0.0006 Å |
| α | 90° |
| β | 104.762 ± 0.006° |
| γ | 90° |
| Cell volume | 1198.77 ± 0.12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1035 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7207655.cif |
| 180407 | 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. |
7207655.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207655.cif |
| 52059 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207653, 7207654, 7207655, 7207656, 7207657 via cif-deposit CGI script. |
7207655.cif |
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