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Information card for entry 4341397
Preview
| Coordinates | 4341397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H104 B2 I N12 Tm |
|---|---|
| Calculated formula | C66 H104 B2 I N12 Tm |
| SMILES | [Tm]1234([n]5n(c(cc5C(C)C)C(C)C)[BH](n5[n]1c(cc5C(C)C)C(C)C)n1[n]2c(cc1C(C)C)C(C)C)[n]1n(c(cc1C(C)C)C(C)C)[BH](n1[n]3c(cc1C(C)C)C(C)C)n1[n]4c(cc1C(C)C)C(C)C.[I-].c1ccccc1.c1ccccc1 |
| 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 | 19.313 ± 0.0006 Å |
| b | 20.6488 ± 0.0006 Å |
| c | 17.1556 ± 0.0005 Å |
| α | 90° |
| β | 94.9815 ± 0.0004° |
| γ | 90° |
| Cell volume | 6815.6 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0304 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.0476 |
| Weighted residual factors for all reflections included in the refinement | 0.0533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4341397.cif |
| 179516 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/13. |
4341397.cif |
| 126007 | 2014-10-30 | cif/ Adding structures of 4341395, 4341396, 4341397, 4341398 via cif-deposit CGI script. |
4341397.cif |
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