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Information card for entry 4341395
Preview
| Coordinates | 4341395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C59 H104.5 B2 N12 O1.25 Sm |
|---|---|
| Calculated formula | C59 H104.5 B2 N12 O1.25 Sm |
| Title of publication | To Bend or Not To Bend: Experimental and Computational Studies of Structural Preference in Ln(Tp(iPr)2)2 (Ln = Sm, Tm). |
| Authors of publication | Momin, Aurélien; Carter, Lee; Yang, Yi; McDonald, Robert; Essafi Née Labouille, Stéphanie; Nief, François; Del Rosal, Iker; Sella, Andrea; Maron, Laurent; Takats, Josef |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Pages of publication | 141027132008003 |
| a | 13.5219 ± 0.0003 Å |
| b | 20.7471 ± 0.0005 Å |
| c | 24.9689 ± 0.0006 Å |
| α | 83.3777 ± 0.0003° |
| β | 76.4918 ± 0.0003° |
| γ | 77.955 ± 0.0003° |
| Cell volume | 6644.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0335 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341395.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4341395.cif |
| 126007 | 2014-10-30 | cif/ Adding structures of 4341395, 4341396, 4341397, 4341398 via cif-deposit CGI script. |
4341395.cif |
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Users of the data should acknowledge the original authors of the
structural data.