Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4101868
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4101868.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C41 H40 Fe2 N12 O S4 |
---|---|
Calculated formula | C41 H37 Fe2 N12 O S4 |
SMILES | [Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)(N=C=S)N=C=S.CO |
Title of publication | Solvent-Induced Transformation of Single Crystals of a Spin-Crossover (SCO) Compound to Single Crystals with Two Distinct SCO Centers |
Authors of publication | Bao Li; Rong-Jia Wei; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng; Zhiping Zheng |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2010 |
Journal volume | 132 |
Pages of publication | 1558 - 1566 |
a | 9.6045 ± 0.0004 Å |
b | 15.7113 ± 0.0008 Å |
c | 16.1606 ± 0.0006 Å |
α | 74.298 ± 0.004° |
β | 87.94 ± 0.003° |
γ | 76.826 ± 0.004° |
Cell volume | 2284.97 ± 0.18 Å3 |
Cell temperature | 350 ± 2 K |
Ambient diffraction temperature | 350 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0629 |
Residual factor for significantly intense reflections | 0.0429 |
Weighted residual factors for significantly intense reflections | 0.1173 |
Weighted residual factors for all reflections included in the refinement | 0.1242 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
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/4101868.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.