Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4501319
Preview
| Coordinates | 4501319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C30 H16 O4 |
|---|---|
| Calculated formula | C30 H16 O4 |
| SMILES | O=C(OC)c1cc2C#CC#Cc3c(C#Cc4c(C#Cc2cc1)cccc4)ccc(c3)C(=O)OC |
| Title of publication | Polymorphism of Dehydrobenzo[14]annulene Possessing Two Methyl Ester Groups in Noncentrosymmetric Positions |
| Authors of publication | Hisaki, Ichiro; Kometani, Eriko; Shigemitsu, Hajime; Saeki, Akinori; Seki, Shu; Tohnai, Norimitsu; Miyata, Mikiji |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 5488 - 5497 |
| a | 9.88125 ± 0.00018 Å |
| b | 10.12115 ± 0.00018 Å |
| c | 22.1855 ± 0.0004 Å |
| α | 95.305 ± 0.0009° |
| β | 93.75 ± 0.0009° |
| γ | 91.771 ± 0.001° |
| Cell volume | 2203 ± 0.07 Å3 |
| Cell temperature | 213.1 K |
| Ambient diffraction temperature | 213 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for all reflections included in the refinement | 0.1578 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.848 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4501319.cif |
| 211133 | 2018-09-23 | cif/4/ Updating bibliography in entries 4501316-4501321, 4510905. Marking entry 4510905 as a duplicate of entry 4501319. |
4501319.cif |
| 201982 | 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. |
4501319.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4501319.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501319.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4501319.cif |
| 34857 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4501319 via cif-deposit CGI script. |
4501319.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.