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Information card for entry 1540399
Preview
| Coordinates | 1540399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H30 B3 Cl6 Co F4 N12 P6 |
|---|---|
| Calculated formula | C32 H30 B3 Cl6 Co F4 N12 P6 |
| SMILES | [Co]1234([n]5n(cpc5)[B](n5cpc[n]15)(n1cpc[n]21)c1ccccc1)[n]1n(cpc1)[B](n1cpc[n]31)(n1cpc[n]41)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.[B](F)(F)(F)[F-].c1ccccc1 |
| Title of publication | The first scorpionate ligand based on diazaphosphole. |
| Authors of publication | Mlateček, Martin; Dostál, Libor; R°užičková, Zdeňka; Honzíček, Jan; Holubová, Jana; Erben, Milan |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 46 |
| Pages of publication | 20242 - 20253 |
| a | 11.2374 ± 0.0005 Å |
| b | 17.1902 ± 0.0003 Å |
| c | 24.3814 ± 0.0006 Å |
| α | 90° |
| β | 97.463 ± 0.005° |
| γ | 90° |
| Cell volume | 4669.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 8 |
| 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 | 0.108 |
| Residual factor for significantly intense reflections | 0.0866 |
| Weighted residual factors for significantly intense reflections | 0.2217 |
| Weighted residual factors for all reflections included in the refinement | 0.2439 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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. |
1540399.cif |
| 171107 | 2015-12-09 | cif/ Updating files of 1540394, 1540395, 1540396, 1540397, 1540398, 1540399, 1540400, 1540401, 1540402, 1540403 Original log message: Adding full bibliography for 1540394--1540403.cif. |
1540399.cif |
| 169701 | 2015-10-23 | cif/ Adding structures of 1540394, 1540395, 1540396, 1540397, 1540398, 1540399, 1540400, 1540401, 1540402, 1540403 via cif-deposit CGI script. |
1540399.cif |
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Users of the data should acknowledge the original authors of the
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