Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228468
Preview
Coordinates | 2228468.cif |
---|---|
Structure factors | 2228468.hkl |
Original IUCr paper | HTML |
Common name | Bromido(dodecafluorosubphthalocyaninato)boron Bromododecafluoroboronsubphthalocyanine |
---|---|
Chemical name | Bromido(1,2,3,4,8,9,10,11,15,16,17,18-dodecafluoro-7,12:14,19-diimino- 21,5-nitrilo-5H-tribenzo[c,h,m][1,6,11]triazacyclopentadecinato)boron(III) |
Formula | C24 B Br F12 N6 |
Calculated formula | C24 B Br F12 N6 |
SMILES | Br[B]12[n]3c4nc5n2c(nc2n1c(nc3c1c4c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c21)c1c(F)c(F)c(F)c(F)c51 |
Title of publication | Bromido(dodecafluorosubphthalocyaninato)boron(III) |
Authors of publication | Morse, Graham E.; Maka, Jozef F.; Lough, Alan J.; Bender, Timothy P. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 12 |
Pages of publication | o3057 - o3058 |
a | 11.1681 ± 0.0005 Å |
b | 10.8858 ± 0.0002 Å |
c | 19.0664 ± 0.0007 Å |
α | 90° |
β | 95.227 ± 0.0015° |
γ | 90° |
Cell volume | 2308.33 ± 0.14 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 K |
Number of distinct elements | 5 |
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 | 0.0755 |
Residual factor for significantly intense reflections | 0.0447 |
Weighted residual factors for significantly intense reflections | 0.0964 |
Weighted residual factors for all reflections included in the refinement | 0.1089 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2228468.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.