Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505301
Preview
| Coordinates | 1505301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C52 H44 |
|---|---|
| Calculated formula | C52 H44 |
| SMILES | c12ccc3c(c4Cc5ccccc5c4c(c3c1c1c(c3c4ccccc4Cc3c(c1cc2)C(C)(C)C)c1ccccc1)c1ccccc1)C(C)(C)C |
| Title of publication | Synthesis and structures of diindeno-fused 1,12-diphenylbenzo[c]phenanthrene and 1,14-diphenyl[5]helicene bearing severe helical twists. |
| Authors of publication | Zhang, Yanzhong; Petersen, Jeffrey L.; Wang, Kung K. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 1025 - 1028 |
| a | 9.4794 ± 0.0006 Å |
| b | 12.9657 ± 0.0009 Å |
| c | 16.3977 ± 0.0011 Å |
| α | 96.245 ± 0.001° |
| β | 103.061 ± 0.001° |
| γ | 103.806 ± 0.001° |
| Cell volume | 1878.1 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1164 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1594 |
| Weighted residual factors for all reflections included in the refinement | 0.1903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505301.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505301.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505301.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505301.cif |
| 45497 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505301 via cif-deposit CGI script. |
1505301.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.