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Information card for entry 1511812
Preview
| Coordinates | 1511812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | butane |
|---|---|
| Chemical name | butane phase II |
| Formula | C4 H10 |
| Calculated formula | C4 H10 |
| SMILES | CCCC |
| Title of publication | Why Propane? |
| Authors of publication | Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2013 |
| Journal volume | 117 |
| Journal issue | 9 |
| Pages of publication | 4759 |
| a | 5.236 ± 0.006 Å |
| b | 4.735 ± 0.006 Å |
| c | 6.912 ± 0.013 Å |
| α | 90° |
| β | 104.11 ± 0.13° |
| γ | 90° |
| Cell volume | 166.2 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 5790000 kPa |
| Number of distinct elements | 2 |
| 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 | 0.092 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.348 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1511812.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1511812.cif |
| 85722 | 2013-05-07 | cif/ Adding structures of 1511801, 1511802, 1511803, 1511804, 1511805, 1511806, 1511807, 1511808, 1511809, 1511810, 1511811, 1511812 via cif-deposit CGI script. |
1511812.cif |
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Users of the data should acknowledge the original authors of the
structural data.