Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1544076
Preview
| Coordinates | 1544076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii) |
|---|---|
| Formula | C38 H28 Fe N10 S2 |
| Calculated formula | C38 H28 Fe N10 S2 |
| SMILES | [Fe]12([n]3c(C=[N]1c1ccc(cc1)/N=N/c1ccccc1)cccc3)([N](c1ccc(cc1)/N=N/c1ccccc1)=Cc1[n]2cccc1)(N=C=S)N=C=S |
| Title of publication | Structural movies of the gradual spin-crossover in a molecular complex at various physical scales. |
| Authors of publication | Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 40 |
| Pages of publication | 28307 - 28315 |
| a | 15.1192 ± 0.0007 Å |
| b | 14.5268 ± 0.0009 Å |
| c | 17.0178 ± 0.001 Å |
| α | 90° |
| β | 93.017 ± 0.004° |
| γ | 90° |
| Cell volume | 3732.5 ± 0.4 Å3 |
| Cell temperature | 275 ± 2 K |
| Ambient diffraction temperature | 275 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0618 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188317 (current) | 2016-11-08 | cif/ Updating files of 1544075, 1544076, 1544077, 1544078, 1544079, 1544080, 1544081, 1544082, 1544083, 1544084, 1544085, 1544086, 1544087, 1544088, 1544089, 1544090, 1544091, 1544092, 1544093, 1544094, 1544095, 1544096, 1544097, 1544098, 1544099, 1544100, 1544101, 1544102, 1544103, 1544104, 1544105, 1544106, 1544107, 1544108, 1544109, 1544110, 1544111, 1544112, 1544113, 1544114, 1544115, 1544116, 1544117, 1544118, 1544119, 1544120, 1544121, 1544122, 1544123, 1544124, 1544125, 1544126, 1544127, 1544128, 1544129, 1544130, 1544131, 1544132, 1544133, 1544134 Original log message: Adding full bibliography for 1544075--1544134.cif. |
1544076.cif |
| 186556 | 2016-09-14 | cif/ Adding structures of 1544075, 1544076, 1544077, 1544078, 1544079, 1544080, 1544081, 1544082, 1544083, 1544084, 1544085, 1544086, 1544087, 1544088, 1544089, 1544090, 1544091, 1544092, 1544093, 1544094, 1544095, 1544096, 1544097, 1544098, 1544099, 1544100, 1544101, 1544102, 1544103, 1544104 via cif-deposit CGI script. |
1544076.cif |
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.