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Information card for entry 7151415
Preview
| Coordinates | 7151415.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C42 H34 |
|---|---|
| Calculated formula | C42 H34 |
| SMILES | c1(ccc(cc1)C)c1c(c(ccc1)c1ccc(cc1)C)C#Cc1c(c2ccc(cc2)C)cccc1c1ccc(cc1)C |
| Title of publication | Rotational isomerism involving an acetylenic carbon IV: synthesis and structure of bis(1,1';3',1''-terphenyl-2'-yl)ethynes: molecular design of sterically congested alkynes toward restricted rotation about acetylenic axis |
| Authors of publication | Toyota, Shinji; Iida, Taku; Kunizane, Chinatsu; Tanifuji, Naoki; Yoshida, Yukihiro |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 13 |
| Pages of publication | 2298 - 2302 |
| a | 10.5516 ± 0.0006 Å |
| b | 26.343 ± 0.002 Å |
| c | 11.8322 ± 0.0009 Å |
| α | 90° |
| β | 101.243 ± 0.005° |
| γ | 90° |
| Cell volume | 3225.8 ± 0.4 Å3 |
| Cell temperature | 213.1 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151415.cif |
| 275253 | 2022-05-09 | cif/7/15/14/ Replaced the '€' sequence with a backslash symbol ('\') in multiple data values in entry 7151415. |
7151415.cif |
| 275252 | 2022-05-09 | cif/7/15/14/ Updated bibliographic information in entry 7151415. |
7151415.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151415.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7151415.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151415.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151415.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7151415.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151415.cif |
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Users of the data should acknowledge the original authors of the
structural data.