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Information card for entry 1540401
Preview
| Coordinates | 1540401.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 B Cl3 N6 P3 Ti |
|---|---|
| Calculated formula | C12 H11 B Cl3 N6 P3 Ti |
| SMILES | [Ti]12(Cl)(Cl)(Cl)[n]3n(cpc3)[B](n3cpc[n]13)(n1cpc[n]21)c1ccccc1 |
| Title of publication | The first scorpionate ligand based on diazaphosphole. |
| Authors of publication | Mlateček, Martin; Dostál, Libor; Růžičková, 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 | 8.281 ± 0.0004 Å |
| b | 10.292 ± 0.0003 Å |
| c | 11.4621 ± 0.001 Å |
| α | 90° |
| β | 102.607 ± 0.005° |
| γ | 90° |
| Cell volume | 953.34 ± 0.1 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0219 |
| Weighted residual factors for significantly intense reflections | 0.0546 |
| Weighted residual factors for all reflections included in the refinement | 0.0572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1540401.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. |
1540401.cif |
| 169701 | 2015-10-23 | cif/ Adding structures of 1540394, 1540395, 1540396, 1540397, 1540398, 1540399, 1540400, 1540401, 1540402, 1540403 via cif-deposit CGI script. |
1540401.cif |
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Users of the data should acknowledge the original authors of the
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