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Information card for entry 7110154
Preview
| Coordinates | 7110154.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2_vac_100K |
|---|---|
| Formula | C12 H10 O2 |
| Calculated formula | C12 H10 O2 |
| SMILES | c1(ccc(O)cc1)Oc1ccccc1 |
| Title of publication | Carbon dioxide entrapment in an organic molecular host |
| Authors of publication | Tia Jacobs; Vincent J. Smith; Lynne H. Thomas; Leonard J. Barbour |
| Journal of publication | Chem.Commun. |
| Year of publication | 2013 |
| Journal volume | 50 |
| Pages of publication | 85 |
| a | 29.0785 ± 0.0018 Å |
| b | 29.0785 ± 0.0018 Å |
| c | 5.854 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4286.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180215 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/01. |
7110154.cif |
| 106664 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly. |
7110154.cif |
| 91946 | 2013-12-30 | cif/ Adding structures of 7110151, 7110152, 7110153, 7110154, 7110155 via cif-deposit CGI script. |
7110154.cif |
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Users of the data should acknowledge the original authors of the
structural data.