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Information card for entry 4309360
Preview
| Coordinates | 4309360.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Ce(HDAPBHPSC)2]Cl |
|---|---|
| Chemical name | Bis(2,6-diacetylpyridine-benzoylhydrazonato-4-phenylsemicarbazone)cerium(III) chlorid |
| Formula | C46 H42 Ce Cl N12 O4 |
| Calculated formula | C46 H42 Ce Cl N12 O4 |
| SMILES | N1[N]2=C(c3[n]4c(C(=[N]5NC(=[O][Ce]6789245(OC=1c1ccccc1)[O]=C(Nc1ccccc1)N[N]8=C(C)c1[n]7c(C(=[N]6N=C(O9)c2ccccc2)C)ccc1)Nc1ccccc1)C)ccc3)C.[Cl-] |
| Title of publication | Controlled Ligand Deprotonation in Lanthanide Chelates with Asymmetric Semicarbazone/Benzoylhydrazone or Semicarbazone/Thiosemicarbazone Coordination Spheres |
| Authors of publication | Alexander Jagst; Agustin Sánchez; Ezequiel M. Vázquez-López; Ulrich Abram |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 5738 - 5744 |
| a | 12.891 ± 0.001 Å |
| b | 21.859 ± 0.002 Å |
| c | 35.026 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9869.8 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.3008 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.1693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.865 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179131 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/93. |
4309360.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309360.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309360.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). |
4309360.cif |
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