Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4031533
Preview
| Coordinates | 4031533.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C15Npcage |
|---|---|
| Formula | C55 H96 Si2 |
| Calculated formula | C55 H96 Si2 |
| SMILES | [Si]123c4ccc([Si](CCCCCCCCCCCCCCC1)(CCCCCCCCCCCCCCC2)CCCCCCCCCCCCCCC3)c1ccccc41 |
| Title of publication | 1,4-Naphthalenediyl-Bridged Molecular Gyrotops: Rotation of the Rotor and Fluorescence in Solution. |
| Authors of publication | Nishiyama, Yohei; Inagaki, Yusuke; Yamaguchi, Kentaro; Setaka, Wataru |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 20 |
| Pages of publication | 9959 - 9966 |
| a | 22.779 ± 0.006 Å |
| b | 12.654 ± 0.003 Å |
| c | 18.025 ± 0.005 Å |
| α | 90° |
| β | 90.008 ± 0.004° |
| γ | 90° |
| Cell volume | 5196 ± 2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1453 |
| Residual factor for significantly intense reflections | 0.1058 |
| Weighted residual factors for significantly intense reflections | 0.259 |
| Weighted residual factors for all reflections included in the refinement | 0.2935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031533.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031533.cif |
| 170089 | 2015-11-06 | cif/ Updating files of 4031533, 4031534 Original log message: Adding full bibliography for 4031533--4031534.cif. |
4031533.cif |
| 159062 | 2015-10-01 | cif/ Adding structures of 4031533 via cif-deposit CGI script. |
4031533.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.