Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506317
Preview
| Coordinates | 1506317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C104 H39 Cl9 N2 O16 |
|---|---|
| Calculated formula | C104 H39 Cl9 N2 O16 |
| SMILES | n1c2C34OC(C56C73C38C9(c%10c5c5c%11c6c6c%12c7c7c3c3c%13c9c9c%10c%10c5c5c%14c%11c%11c6C6%15c%12c%12c7c7c3C3%16c%13c%13c9c9c%10C%105C5(c%17c9c%13c9C3(c3c7c%12c7c%12c%13c(c5c%14c%11c%13C67C%15(C(=O)OC)C(=O)OC)c%17c9c3%12)C%16(C(=O)OC)C(=O)OC)C%10(C(=O)OC)C(=O)OC)C3(OC8(c2nc2c1cccc2)c1ccccc31)CO)(c1c4cccc1)CO.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | Switch of electronic reactivity in fullerene C60: activation of three trans-4 positions via temporary saturation of the cis-1 positions. |
| Authors of publication | Chuang, Shih-Ching; Khan, Saeed I.; Rubin, Yves |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 26 |
| Pages of publication | 6075 - 6078 |
| a | 16.235 ± 0.003 Å |
| b | 18.066 ± 0.003 Å |
| c | 18.447 ± 0.003 Å |
| α | 104.899 ± 0.003° |
| β | 114.991 ± 0.003° |
| γ | 93.152 ± 0.003° |
| Cell volume | 4655.7 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.155 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.812 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1506317.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506317.cif |
| 48185 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506317 via cif-deposit CGI script. |
1506317.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.