Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7018681
Preview
Coordinates | 7018681.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C3 H12 B5 N O10 |
---|---|
Calculated formula | C3 H12 B5 N O10 |
SMILES | [B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C1(CC1)[NH3+] |
Title of publication | Templated heptaborate and pentaborate salts of cyclo-alkylammonium cations: structural and thermal properties. |
Authors of publication | Beckett, Michael A.; Horton, Peter N.; Hursthouse, Michael B.; Timmis, James L.; Varma, K. Sukumar |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2012 |
Journal volume | 41 |
Journal issue | 15 |
Pages of publication | 4396 - 4403 |
a | 8.0079 ± 0.0002 Å |
b | 8.8634 ± 0.0003 Å |
c | 8.8643 ± 0.0002 Å |
α | 67.429 ± 0.002° |
β | 88.975 ± 0.002° |
γ | 75.965 ± 0.001° |
Cell volume | 561.64 ± 0.03 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.0361 |
Residual factor for significantly intense reflections | 0.0317 |
Weighted residual factors for significantly intense reflections | 0.0792 |
Weighted residual factors for all reflections included in the refinement | 0.0821 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7018681.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.