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Information card for entry 4106593
Preview
| Coordinates | 4106593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | trans-2,4-Bis{bis[bis(trimethylsilyl)methyl]isopropylsilyl}-2,4-dichloro- 1,3-bis(3,5-dimethylphenyl)-1,3-diaza-2,4-disilacyclobutane |
|---|---|
| Formula | C50 H108 Cl2 N2 Si12 |
| Calculated formula | C50 H108 Cl2 N2 Si12 |
| SMILES | C([Si](C([Si](C)(C)C)[Si](C)(C)C)([Si]1(N(c2cc(cc(c2)C)C)[Si](N1c1cc(cc(c1)C)C)(Cl)[Si](C([Si](C)(C)C)[Si](C)(C)C)(C([Si](C)(C)C)[Si](C)(C)C)C(C)C)Cl)C(C)C)([Si](C)(C)C)[Si](C)(C)C |
| Title of publication | Access to a Stable Si2N2 Four-Membered Ring with Non-Kekulé Singlet Biradical Character from a Disilyne |
| Authors of publication | Katsuhiko Takeuchi; Masaaki Ichinohe; Akira Sekiguchi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 12478 - 12481 |
| a | 9.949 ± 0.0005 Å |
| b | 13.7022 ± 0.0007 Å |
| c | 14.5004 ± 0.0007 Å |
| α | 101.017 ± 0.001° |
| β | 106.539 ± 0.001° |
| γ | 109.213 ± 0.001° |
| Cell volume | 1698.56 ± 0.15 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178811 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65. |
4106593.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106593.cif |
| 53395 | 2012-04-19 | cif/ Adding structures of 4106593 via cif-deposit CGI script. |
4106593.cif |
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