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Information card for entry 7713876
Preview
| Coordinates | 7713876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C100 H74 B4 F16 Fe3 N28 |
|---|---|
| Calculated formula | C100 H74 B4 F16 Fe3 N28 |
| SMILES | [Fe]1234([n]5c(c6[n]1cccc6)cccc5c1[n]4n4[Fe]567([n]8c(c9n5[n]5[Fe]%10%11%12([n]%13ccccc%13c%13[n]%10c(c5c9)ccc%13)[n]5c(c9[n]%12c(c%10[n]%11[nH]c(c%11nc(c%12ncccc%12)ccc%11)c%10)ccc9)cccc5)cccc8c5[n]7cccc5)[n]5c(c7[n]6cccc7)cccc5c4c1)[n]1c(c4[n]2c(c2[n]3[nH]c(c3nc(c5ncccc5)ccc3)c2)ccc4)cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC.[B](F)(F)(F)[F-] |
| Title of publication | Structural dynamics of a thermally silent triiron(II) spin crossover defect grid complex. |
| Authors of publication | Velazquez-Garcia, Jose de Jesus; Basuroy, Krishnayan; Storozhuk, Darina; Wong, Joanne; Demeshko, Serhiy; Meyer, Franc; Henning, Robert; Techert, Simone |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2023 |
| a | 14.01 ± 0.003 Å |
| b | 14.48 ± 0.003 Å |
| c | 24.32 ± 0.005 Å |
| α | 91.52 ± 0.03° |
| β | 95.92 ± 0.03° |
| γ | 107.67 ± 0.03° |
| Cell volume | 4667.1 ± 1.9 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.1162 |
| Residual factor for significantly intense reflections | 0.0933 |
| Weighted residual factors for significantly intense reflections | 0.2397 |
| Weighted residual factors for all reflections included in the refinement | 0.2504 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.193 |
| Diffraction radiation wavelength | 0.82656 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285957 (current) | 2023-09-02 | cif/ Adding structures of 7713855, 7713856, 7713857, 7713858, 7713859, 7713860, 7713861, 7713862, 7713863, 7713864, 7713865, 7713866, 7713867, 7713868, 7713869, 7713870, 7713871, 7713872, 7713873, 7713874, 7713875, 7713876, 7713877, 7713878, 7713879, 7713880, 7713881 via cif-deposit CGI script. |
7713876.cif |
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