Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504679
Preview
Coordinates | 1504679.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C77.5 H30 Br2 O7 |
---|---|
Calculated formula | C77.5 H30 Br2 O7 |
SMILES | BrC12C3=C4C(=O)C5(OOC(C)(C)C)c6c7C(=O)c8c9C(OOC(C)(C)C)(C3=O)c3c1c1c%10c2c2C4(Br)c4c5c5c6c6c%11c7c8c7c8c9c3c3c1c1c9c%10c%10c2c4c2c5c4c6c5c%11c7c6c8c3c1c1c6c5c3c4c2c%10c9c13.Cc1ccccc1.Cc1ccccc1 |
Title of publication | Towards the rational synthesis of norfullerenes. controlled deletion of one carbon atom from C60 and preparation of 2,5,9-trioxo-1-nor(C60-Ih)[5,6]fullerene C59(O)3 derivatives. |
Authors of publication | Yao, Jiayao; Xiao, Zuo; Gan, Liangbing; Yang, Dazhi; Wang, Zheming |
Journal of publication | Organic letters |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 10 |
Pages of publication | 2003 - 2006 |
a | 11.1139 ± 0.0001 Å |
b | 19.6406 ± 0.0003 Å |
c | 25.1105 ± 0.0005 Å |
α | 90° |
β | 115.478 ± 0.001° |
γ | 90° |
Cell volume | 4948.17 ± 0.14 Å3 |
Cell temperature | 200 K |
Ambient diffraction temperature | 200 K |
Number of distinct elements | 4 |
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 | 0.0738 |
Residual factor for significantly intense reflections | 0.0397 |
Weighted residual factors for significantly intense reflections | 0.0983 |
Weighted residual factors for all reflections included in the refinement | 0.1068 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
1504679.cif |
176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1504679.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504679.cif |
42280 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504679 via cif-deposit CGI script. |
1504679.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.