Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239608
Preview
Coordinates | 2239608.cif |
---|---|
Structure factors | 2239608.hkl |
Original IUCr paper | HTML |
Chemical name | Bis{μ-[(diphenylphosphoryl)methyl](phenyl)bis(1<i>H</i>-pyrazol-1-yl)boranuido}dilithium |
---|---|
Formula | C50 H46 B2 Li2 N8 O2 P2 |
Calculated formula | C50 H46 B2 Li2 N8 O2 P2 |
SMILES | [Li]123[O](=P(CB(n4[n]1ccc4)(n1[n]2ccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Li]12[O]3=P(CB(n3[n]1ccc3)(n1[n]2ccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | Bis{μ-[(diphenylphosphoryl)methyl](phenyl)bis(1<i>H</i>-pyrazol-1-yl)boranuido}dilithium |
Authors of publication | Müller, Manuela; Lerner, Hans-Wolfram; Bolte, Michael |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 6 |
Pages of publication | m237 |
a | 10.0585 ± 0.0006 Å |
b | 16.2371 ± 0.0008 Å |
c | 14.4301 ± 0.0008 Å |
α | 90° |
β | 98.854 ± 0.005° |
γ | 90° |
Cell volume | 2328.7 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0523 |
Residual factor for significantly intense reflections | 0.0408 |
Weighted residual factors for significantly intense reflections | 0.0963 |
Weighted residual factors for all reflections included in the refinement | 0.1008 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
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/2239608.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.