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Information card for entry 4078039
Preview
| Coordinates | 4078039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | complex-3 |
|---|---|
| Formula | C74 H110 Ba2 I2 N4 O4 |
| Calculated formula | C74 H110 Ba2 I2 N4 O4 |
| SMILES | c1ccccc1.[Ba]12([N](=CC=[N]2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([O]2CCCC2)([O]2CCCC2)[I][Ba]2([I]1)([N](=CC=[N]2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1 |
| Title of publication | Dianion and Monoanion Ligation of 1,4-Diaza-1,3-butadiene to Barium, Strontium, and Calcium |
| Authors of publication | Panda, Tarun K.; Kaneko, Hiroshi; Michel, Olaf; Pal, Kuntal; Tsurugi, Hayato; Törnroos, Karl W.; Anwander, Reiner; Mashima, Kazushi |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 8 |
| Pages of publication | 3178 |
| a | 11.4776 ± 0.0011 Å |
| b | 12.6463 ± 0.0012 Å |
| c | 15.0886 ± 0.0014 Å |
| α | 91.955 ± 0.008° |
| β | 100.815 ± 0.007° |
| γ | 115.211 ± 0.007° |
| Cell volume | 1930.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.202 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178669 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/80. |
4078039.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078039.cif |
| 57681 | 2012-05-18 | cif/ Adding structures of 4078038, 4078039, 4078040, 4078041 via cif-deposit CGI script. |
4078039.cif |
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