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Information card for entry 4348476
Preview
| Coordinates | 4348476.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H30 B2 Fe N12 O |
|---|---|
| Calculated formula | C23 H30 B2 Fe N12 O |
| SMILES | [Fe]123([n]4cccn4[BH2]n4ccc[n]34)([n]3c(c4cc(cc[n]14)N)cc(cc3)N)[n]1n(ccc1)[BH2]n1ccc[n]21.CO |
| Title of publication | Ambient-Temperature Spin-State Switching Achieved by Protonation of the Amino Group in [Fe(H2Bpz2)2(bipy-NH2)]. |
| Authors of publication | Luo, Yang-Hui; Nihei, Masayuki; Wen, Gao-Ju; Sun, Bai-Wang; Oshio, Hiroki |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 16 |
| Pages of publication | 8147 - 8152 |
| a | 10.4015 ± 0.0017 Å |
| b | 11.5188 ± 0.0019 Å |
| c | 12.28 ± 0.002 Å |
| α | 89.149 ± 0.002° |
| β | 80.014 ± 0.002° |
| γ | 67.328 ± 0.002° |
| Cell volume | 1334.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.043 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4348476.cif |
| 232980 | 2019-11-23 | cif/ Adding structures of 4348476 via cif-deposit CGI script. |
4348476.cif |
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Users of the data should acknowledge the original authors of the
structural data.