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Information card for entry 1515802
Preview
| Coordinates | 1515802.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84.6667 H123.6667 O0.16667 Sn2 |
|---|---|
| Calculated formula | C84.6667 H123.667 O0.166667 Sn2 |
| SMILES | [Sn]([Sn]c1c(c(cc(c1c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(c(cc(c1c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.CCOCC |
| Title of publication | Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers |
| Authors of publication | Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P. |
| Journal of publication | Chemical Science |
| Year of publication | 2010 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | 461 |
| a | 15.1577 ± 0.001 Å |
| b | 22.7946 ± 0.0015 Å |
| c | 36.174 ± 0.003 Å |
| α | 75.115 ± 0.001° |
| β | 84.218 ± 0.001° |
| γ | 78.732 ± 0.001° |
| Cell volume | 11829.5 ± 1.5 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1483 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for significantly intense reflections | 0.1733 |
| Weighted residual factors for all reflections included in the refinement | 0.198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1515802.cif |
| 139747 | 2015-06-28 | cif/1 Fixing some Z values and formulae |
1515802.cif |
| 112257 | 2014-04-30 | cif/ Adding structures of 1515794, 1515795, 1515796, 1515797, 1515798, 1515799, 1515800, 1515801, 1515802, 1515803, 1515804, 1515805, 1515806, 1515807, 1515808 via cif-deposit CGI script. |
1515802.cif |
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Users of the data should acknowledge the original authors of the
structural data.