Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503918
Preview
Coordinates | 4503918.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | C60-TBHCA |
---|---|
Formula | C69 Br3 Cl6 N |
Calculated formula | C69 Br3 Cl6 N |
SMILES | BrC12N3C(Br)(C(=C2Cl)Cl)C(=C(Cl)C3(Br)C(=C1Cl)Cl)Cl.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61 |
Title of publication | Ordered Crystals of Fullerenes Produced by Cocrystallization with Halogenated Azatriquinacenes |
Authors of publication | Pham, David; Ceron-Bertran, Jordi; Olmstead, Marilyn M.; Mascal, Mark; Balch, Alan L. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2007 |
Journal volume | 7 |
Journal issue | 1 |
Pages of publication | 75 |
a | 10.1657 ± 0.0013 Å |
b | 15.399 ± 0.002 Å |
c | 26.177 ± 0.003 Å |
α | 90° |
β | 99.566 ± 0.003° |
γ | 90° |
Cell volume | 4040.8 ± 0.9 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 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 | 0.0822 |
Residual factor for significantly intense reflections | 0.0663 |
Weighted residual factors for significantly intense reflections | 0.1813 |
Weighted residual factors for all reflections included in the refinement | 0.1882 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4503918.html
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.