Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4024061
Preview
Coordinates | 4024061.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H17 B N4 |
---|---|
Calculated formula | C22 H17 B N4 |
SMILES | [n]12n(ccc2)c2cc(ccc2N[B]1(c1ccccc1)c1ccccc1)C#N |
Title of publication | BORAZANs: Tunable Fluorophores Based on 2-(Pyrazolyl)aniline Chelates of Diphenylboron |
Authors of publication | Brendan J. Liddle; Rosalice M. Silva; Tyler J. Morin; Felipe P. Macedo; Ruchi Shukla; Sergey V. Lindeman; James R. Gardinier |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2007 |
Journal volume | 72 |
Pages of publication | 5637 - 5646 |
a | 13.5897 ± 0.0002 Å |
b | 14.3599 ± 0.0002 Å |
c | 9.2557 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1806.22 ± 0.05 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0267 |
Residual factor for significantly intense reflections | 0.0251 |
Weighted residual factors for significantly intense reflections | 0.0652 |
Weighted residual factors for all reflections included in the refinement | 0.0662 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4024061.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.