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Information card for entry 4063839
Preview
| Coordinates | 4063839.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ge2Si3Mes6 |
|---|---|
| Formula | C54 H66 Ge2 Si3 |
| Calculated formula | C54 H66 Ge2 Si3 |
| SMILES | [Ge]123[Si]([Ge]1([Si]2(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[Si]3(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Tuning the Gap: Electronic Properties and Radical-Type Reactivities of Heteronuclear [1.1.1]Propellanes of Heavier Group 14 Elements |
| Authors of publication | Nied, Dominik; Oña-Burgos, Pascual; Klopper, Wim; Breher, Frank |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 6 |
| Pages of publication | 1419 |
| a | 8.497 ± 0.0017 Å |
| b | 26.976 ± 0.005 Å |
| c | 41.646 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9546 ± 3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0804 |
| Residual factor for significantly intense reflections | 0.0617 |
| Weighted residual factors for significantly intense reflections | 0.1314 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4063839.cif |
| 178533 | 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 4/06/38. |
4063839.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063839.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063839.cif |
| 32691 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4063839, 4063840, 4063841, 4063842 via cif-deposit CGI script. |
4063839.cif |
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Users of the data should acknowledge the original authors of the
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