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Information card for entry 2105941
Preview
| Coordinates | 2105941.cif |
|---|---|
| Structure factors | 2105941.hkl |
| Original IUCr paper | HTML |
| Common name | n-butanol |
|---|---|
| Formula | C4 H10 O |
| Calculated formula | C4 H10 O |
| SMILES | C(CCC)O |
| Title of publication | Structure determination of the crystalline phase of <i>n</i>-butanol by powder X-ray diffraction and study of intermolecular associations by Raman spectroscopy |
| Authors of publication | Derollez, Patrick; Hédoux, Alain; Guinet, Yannick; Danède, Florence; Paccou, Laurent |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 195 - 202 |
| a | 5.10141 ± 0.00012 Å |
| b | 5.53079 ± 0.00013 Å |
| c | 9.0323 ± 0.0002 Å |
| α | 79.0266 ± 0.001° |
| β | 75.7579 ± 0.0009° |
| γ | 78.8261 ± 0.0009° |
| Cell volume | 239.586 ± 0.01 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor R(I) for significantly intense reflections | 0.028879 |
| Goodness-of-fit parameter for all reflections | 2.94 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181878 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105941.cif 2105941.hkl |
| 180917 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/59. |
2105941.cif 2105941.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105941.cif 2105941.hkl |
| 119602 | 2014-07-08 | cif/ hkl/ Adding structures of 2105941 via cif-deposit CGI script. |
2105941.cif 2105941.hkl |
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Users of the data should acknowledge the original authors of the
structural data.