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Information card for entry 4309775
Preview
| Coordinates | 4309775.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C113 H132 B2 Co N6 O3 |
|---|---|
| Calculated formula | C113 H132 B2 Co N6 O3 |
| SMILES | [Co]1234([n]5ccccc5c5[n]1c(cc(OCCCCCCCCCCCCCCCC)c5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(OCCCCCCCCCCCCCCCC)c1)c1[n]4cccc1.O=C(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Spin-Crossover Cobalt(II) Compound with Banana-Shaped Structure |
| Authors of publication | Shinya Hayami; Reiko Moriyama; Yuji Shigeyoshi; Ryo Kawajiri; Tadaoki Mitani; Motoko Akita; Katsuya Inoue; Yonezo Maeda |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 7295 - 7297 |
| a | 19.011 ± 0.001 Å |
| b | 21.985 ± 0.001 Å |
| c | 23.38 ± 0.001 Å |
| α | 90° |
| β | 98.37 ± 0.002° |
| γ | 90° |
| Cell volume | 9667.7 ± 0.8 Å3 |
| Cell temperature | 133.2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.1984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.229 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4309775.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4309775.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309775.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309775.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309775.cif |
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