Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506671
Preview
| Coordinates | 1506671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C42 H40 Si2 |
|---|---|
| Calculated formula | C42 H40 Si2 |
| SMILES | [Si](C#Cc1c(C#Cc2c3CCc4ccc(CCc(c2C#Cc2ccccc2C#C[Si](C)(C)C)cc3)cc4)cccc1)(C)(C)C |
| Title of publication | [2.2]paracyclophane/dehydroannulene hybrids: probing the aromaticity of the dehydro[14]annulene framework. |
| Authors of publication | Hinrichs, Heino; Fischer, Axel K.; Jones, Peter G.; Hopf, Henning; Haley, Michael M. |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 17 |
| Pages of publication | 3793 - 3795 |
| a | 9.3588 ± 0.0008 Å |
| b | 12.8978 ± 0.0012 Å |
| c | 28.84 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3481.2 ± 0.6 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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. |
1506671.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. |
1506671.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. |
1506671.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506671.cif |
| 50489 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506671 via cif-deposit CGI script. |
1506671.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.