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Information card for entry 1544077
Preview
| Coordinates | 1544077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 | 15.007 ± 0.001 Å |
| b | 14.3798 ± 0.001 Å |
| c | 16.6543 ± 0.0006 Å |
| α | 90° |
| β | 92.812 ± 0.003° |
| γ | 90° |
| Cell volume | 3589.6 ± 0.4 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.0328 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0606 |
| Weighted residual factors for all reflections included in the refinement | 0.0634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544077.cif |
| 188317 | 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. |
1544077.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. |
1544077.cif |
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Users of the data should acknowledge the original authors of the
structural data.