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Information card for entry 4503066
Preview
| Coordinates | 4503066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Methanol |
|---|---|
| Chemical name | Methanol |
| Formula | C H4 O |
| Calculated formula | C H4 O |
| SMILES | OC |
| Title of publication | Cocrystallization with Acetylene: Molecular Complex with Methanol |
| Authors of publication | Kirchner, Michael T.; Das, Dinabandhu; Boese, Roland |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 763 |
| a | 4.6469 ± 0.0009 Å |
| b | 4.9285 ± 0.001 Å |
| c | 9.0403 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 207.04 ± 0.07 Å3 |
| Cell temperature | 122 ± 2 K |
| Ambient diffraction temperature | 122 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4503066.cif |
| 179561 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/30. |
4503066.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503066.cif |
| 41322 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503066 via cif-deposit CGI script. |
4503066.cif |
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Users of the data should acknowledge the original authors of the
structural data.