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Information card for entry 4024238
Preview
| Coordinates | 4024238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tetraphenylene |
|---|---|
| Chemical name | Dideuteriotetraphenylene |
| Formula | C24 H12 D4 |
| Calculated formula | C24 H12 D4 |
| SMILES | c12ccc([2H])cc1c1cc([2H])ccc1c1ccc([2H])cc1c1cc([2H])ccc21 |
| Title of publication | To Flip or Not To Flip? Assessing the Inversion Barrier of the Tetraphenylene Framework with Enantiopure 2,15-Dideuteriotetraphenylene and 2,7-Dimethyltetraphenylene |
| Authors of publication | Hui Huang; Timothy Stewart; Matthias Gutmann; Takashi Ohhara; Nobuo Niimura; Yu-Xue Li; Jian-Feng Wen; Robert Bau; Henry N. C. Wong |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 359 - 369 |
| a | 15.423 ± 0.002 Å |
| b | 13.0638 ± 0.0018 Å |
| c | 16.267 ± 0.002 Å |
| α | 90° |
| β | 100.976 ± 0.002° |
| γ | 90° |
| Cell volume | 3217.6 ± 0.8 Å3 |
| Cell temperature | 30 ± 2 K |
| Ambient diffraction temperature | 30 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.079 |
| Residual factor for significantly intense reflections | 0.079 |
| Weighted residual factors for significantly intense reflections | 0.1991 |
| Weighted residual factors for all reflections included in the refinement | 0.1991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0 Å |
| Diffraction radiation type | polychromaticbeamofneutrons |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190777 (current) | 2017-01-20 | cif/4/02/42/ (antanas@echidna.ibt.lt) Changing _atom_site_type_symbol data item values that represent deuterium from 'Dh' to 'D' in entry 4024238. |
4024238.cif |
| 178421 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/42. |
4024238.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024238.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
4024238.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024238.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024238.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024238.cif |
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