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Information card for entry 1100992
Preview
| Coordinates | 1100992.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | n-butylurea |
|---|---|
| Formula | C5 H12 N2 O |
| Calculated formula | C5 H12 N2 O |
| SMILES | C(CCC)NC(=O)N |
| Title of publication | Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study |
| Authors of publication | Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi |
| Journal of publication | Journal of Molecular Structure |
| Year of publication | 2005 |
| Journal volume | 734 |
| Journal issue | 1-3 |
| Pages of publication | 23 - 33 |
| a | 4.6629 ± 0.0015 Å |
| b | 5.7364 ± 0.0019 Å |
| c | 25.863 ± 0.008 Å |
| α | 90° |
| β | 94.627 ± 0.005° |
| γ | 90° |
| Cell volume | 689.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0652 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.132 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301773 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/10 Each referenced PubChem compound corresponds to the full crystal structure. |
1100992.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1100992.cif |
| 175103 | 2016-01-27 | cif/ (antanas@kurmis) Adding full bibliography for entries 1100989, 100992, 1100995, 1100996, 1100998, 1101000, 1101001, 1101002, 1101004, 1101005, 1101007, 1101008, 1101009, 1101010, 1101011, 1101012, 1101013, 1101014. |
1100992.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100992.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. |
1100992.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
1100992.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/' |
1100992.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100992.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. |
1100992.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) |
1100992.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.