Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4301119
Preview
| Coordinates | 4301119.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H52 B3 Nd O6 |
|---|---|
| Calculated formula | C36 H52 B3 Nd O6 |
| SMILES | [Nd]123456789([H][BH]([H]1)[H]2)([H][BH]([H]4)[H]3)[O]1CC[O]7CC[O]8CC[O]9CC[O]5CC[O]6CC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Lanthanide(III) and Actinide(III) Complexes [M(BH4)2(THF)5][BPh4] and [M(BH4)2(18-crown-6)][BPh4] (M = Nd, Ce, U): Synthesis, Crystal Structure, and Density Functional Theory Investigation of the Covalent Contribution to Metal-Borohydride Bonding |
| Authors of publication | Thérèse Arliguie; Lotfi Belkhiri; Salah-Eddine Bouaoud; Pierre Thuéry; Claude Villiers; Abdou Boucekkine; Michel Ephritikhine |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 221 - 230 |
| a | 14.2979 ± 0.0005 Å |
| b | 14.4497 ± 0.0004 Å |
| c | 17.7524 ± 0.0006 Å |
| α | 90° |
| β | 93.934 ± 0.002° |
| γ | 90° |
| Cell volume | 3659 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0616 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179049 (current) | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/11. |
4301119.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4301119.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4301119.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4301119.cif |
| 1054 | 2010-03-28 | cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing. |
4301119.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.