Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554085
Preview
Coordinates | 1554085.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H17 Fe N3 O2 |
---|---|
Calculated formula | C20 H17 Fe N3 O2 |
SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1nn(c(c1)C)c1ccc(N(=O)=O)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81 |
Title of publication | New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety |
Authors of publication | Senthilkumar, Kabali; Pizzotti, Maddalena; Thirumoorthy, Krishnan; Di Carlo, Gabriele; Righetto, Stefania; Orbelli Biroli, Alessio; Haukka, Matti; Palanisami, Nallasamy |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2016 |
Journal volume | 120 |
Journal issue | 36 |
Pages of publication | 20277 |
a | 14.02705 ± 0.00015 Å |
b | 7.704 ± 0.00006 Å |
c | 16.75104 ± 0.00016 Å |
α | 90° |
β | 112.412 ± 0.0012° |
γ | 90° |
Cell volume | 1673.45 ± 0.03 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
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 | 0.034 |
Residual factor for significantly intense reflections | 0.0336 |
Weighted residual factors for significantly intense reflections | 0.0917 |
Weighted residual factors for all reflections included in the refinement | 0.0921 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
Diffraction radiation wavelength | 1.54184 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/1554085.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.