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Information card for entry 4112985
Preview
| Coordinates | 4112985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | diphenyl ether |
|---|---|
| Chemical name | diphenyl ether |
| Formula | C12 H10 O |
| Calculated formula | C12 H10 O |
| SMILES | O(c1ccccc1)c1ccccc1 |
| Title of publication | In Situ Cryocrystallization of Diphenyl Ether: C-H...π Mediated Polymorphic Forms |
| Authors of publication | Angshuman R. Choudhury; Kabirul Islam; Michael T. Kirchner; Goverdhan Mehta; Tayur N. Guru Row |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 12274 - 12275 |
| a | 9.961 ± 0.004 Å |
| b | 8.022 ± 0.003 Å |
| c | 12.274 ± 0.005 Å |
| α | 90° |
| β | 106.993 ± 0.006° |
| γ | 90° |
| Cell volume | 938 ± 0.6 Å3 |
| Cell temperature | 250 ± 0.2 K |
| Ambient diffraction temperature | 250 ± 0.2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| 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. |
4112985.cif |
| 178900 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/29. |
4112985.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112985.cif |
| 65404 | 2012-09-05 | cif/ Adding structures of 4112985 via cif-deposit CGI script. |
4112985.cif |
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Users of the data should acknowledge the original authors of the
structural data.