Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4319676
Preview
Coordinates | 4319676.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C37 H40 Fe N12 O7 |
---|---|
Calculated formula | C37 H40 Fe N12 O7 |
SMILES | [Fe]12345[N](CCN(CC[N]2=Cc2[n]3c([nH]c2)c2ccccc2)CC[N]4=Cc2[n]5c([nH]c2)c2ccccc2)=Cc2[n]1c([nH]c2)c1ccccc1.O=N(=O)[O-].O=N(=O)[O-].OC |
Title of publication | Correlation among Crystal Shape, Absolute Configuration, and Circular Dichroism Spectrum of Enantiomorphs of Tris[2-(((2-phenylimidazol-4-yl)methylidene)amino)ethyl]- aminemetal(II) Nitrate-Methanol (1/1) |
Authors of publication | Shigeyuki Nagasato; Ikuko Katsuki; Yuri Motoda; Yukinari Sunatsuki; Naohide Matsumoto; Masaaki Kojima |
Journal of publication | Inorganic Chemistry |
Year of publication | 2001 |
Journal volume | 40 |
Pages of publication | 2534 - 2540 |
a | 14.221 ± 0.002 Å |
b | 22.553 ± 0.002 Å |
c | 12.064 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3869.2 ± 0.9 Å3 |
Cell temperature | 293.2 K |
Ambient diffraction temperature | 293.2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0818 |
Residual factor for significantly intense reflections | 0.082 |
Weighted residual factors for all reflections | 0.062 |
Weighted residual factors for all reflections included in the refinement | 0.062 |
Goodness-of-fit parameter for all reflections | 5.5 |
Goodness-of-fit parameter for all reflections included in the refinement | 5.5 |
Diffraction radiation wavelength | 0.7107 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/4319676.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.