Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4301117
Preview
| Coordinates | 4301117.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H76 B3 Ce O5 S |
|---|---|
| Calculated formula | C48 H76 B3 Ce O5 S |
| SMILES | [Ce]1234([H][BH]([H]1)[H]2)([H][BH]([H]4)[H]3)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.S1CCCC1 |
| 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 | 12.4292 ± 0.0003 Å |
| b | 14.9752 ± 0.0003 Å |
| c | 15.4239 ± 0.0004 Å |
| α | 116.434 ± 0.002° |
| β | 101.694 ± 0.003° |
| γ | 100.072 ± 0.002° |
| Cell volume | 2399.52 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.1695 |
| Weighted residual factors for all reflections included in the refinement | 0.171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 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. |
4301117.cif |
| 179049 | 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. |
4301117.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4301117.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4301117.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4301117.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4301117.cif |
| 1054 | 2010-03-28 | cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing. |
4301117.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.