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Information card for entry 7112810
Preview
| Coordinates | 7112810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H41 N5 |
|---|---|
| Calculated formula | C28 H41 N5 |
| SMILES | n1ccccc1c1nnc(n1CCCCCCCCCCCCCCCC)c1ncccc1 |
| Title of publication | Room-temperature spin crossover and Langmuir-Blodgett film formation of an iron(II) triazole complex featuring a long alkyl chain substituent: the tail that wags the dog. |
| Authors of publication | Kitchen, Jonathan A.; White, Nicholas G.; Gandolfi, Claudio; Albrecht, Martin; Jameson, Guy N. L.; Tallon, Jeffery L.; Brooker, Sally |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 35 |
| Pages of publication | 6464 - 6466 |
| a | 65.021 ± 0.008 Å |
| b | 4.6519 ± 0.0004 Å |
| c | 17.505 ± 0.002 Å |
| α | 90° |
| β | 105.188 ± 0.004° |
| γ | 90° |
| Cell volume | 5109.8 ± 1 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1199 |
| Residual factor for significantly intense reflections | 0.0767 |
| Weighted residual factors for significantly intense reflections | 0.1682 |
| Weighted residual factors for all reflections included in the refinement | 0.2012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112810.cif |
| 180242 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28. |
7112810.cif |
| 112102 | 2014-04-29 | cif/ Adding structures of 7112810 via cif-deposit CGI script. |
7112810.cif |
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Users of the data should acknowledge the original authors of the
structural data.