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Information card for entry 4072001
Preview
| Coordinates | 4072001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H80 Al2 Ca O6 |
|---|---|
| Calculated formula | C52 H80 Al2 Ca O6 |
| SMILES | c1(ccccc1)[Al](c1ccccc1)(C)C.[Ca]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.c1(ccccc1)[Al](c1ccccc1)(C)C |
| Title of publication | Synthesis and Properties of Calcium Tetraorganylalanates with [Me4−nAlPhn]−Anions |
| Authors of publication | Krieck, Sven; Görls, Helmar; Westerhausen, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 19 |
| Pages of publication | 5052 |
| a | 12.8483 ± 0.0004 Å |
| b | 15.8241 ± 0.0005 Å |
| c | 12.9309 ± 0.0004 Å |
| α | 90° |
| β | 90 ± 0.003° |
| γ | 90° |
| Cell volume | 2629.02 ± 0.14 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0945 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1461 |
| 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 |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4072001.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072001.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072001.cif |
| 44166 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071998, 4071999, 4072000, 4072001, 4072002 via cif-deposit CGI script. |
4072001.cif |
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Users of the data should acknowledge the original authors of the
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