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Information card for entry 4064095
Preview
| Coordinates | 4064095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H64 B9 N4 O Sc |
|---|---|
| Calculated formula | C37 H64 B9 N4 O Sc |
| SMILES | [Sc]12345([O]6CCCC6)(N=C6N(C=CN6c6c(cccc6C(C)C)C(C)C)c6c(cccc6C(C)C)C(C)C)[N](CC[C]6781[CH]192[BH]2%105[BH]5%114[BH]436[BH]368[BH]879[BH]712[BH]1%10%11[BH]543[BH]6871)(C)C |
| Title of publication | Synthesis and Structure of Rare-Earth-Metal Dicarbollide Complexes with an Imidazolin-2-iminato Ligand Featuring Very Short Metal−Nitrogen Bonds |
| Authors of publication | Trambitas, Alexandra G.; Yang, Jingying; Melcher, Daniel; Daniliuc, Constantin G.; Jones, Peter G.; Xie, Zuowei; Tamm, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1122 |
| a | 13.9306 ± 0.0004 Å |
| b | 15.8819 ± 0.0004 Å |
| c | 18.9486 ± 0.0004 Å |
| α | 90° |
| β | 98.464 ± 0.002° |
| γ | 90° |
| Cell volume | 4146.61 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0937 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.843 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178502 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/40. |
4064095.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064095.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064095.cif |
| 32780 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064093, 4064094, 4064095, 4064096, 4064097, 4064098, 4064099 via cif-deposit CGI script. |
4064095.cif |
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Users of the data should acknowledge the original authors of the
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