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Information card for entry 4064120
Preview
| Coordinates | 4064120.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H88 Ca N4 Na2 O4 |
|---|---|
| Calculated formula | C60 H88 Ca N4 Na2 O4 |
| SMILES | [Ca]12([N]3([Na]([N]1(C(=C3C)C)c1c(cc(cc1C)C)C)([O]1CCCC1)[O]1CCCC1)c1c(cc(cc1C)C)C)[N]1([Na]([N]2(C(=C1C)C)c1c(cc(cc1C)C)C)([O]1CCCC1)[O]1CCCC1)c1c(cc(cc1C)C)C |
| Title of publication | Calcium Complexes of Noninnocent α-Diimine Ligands |
| Authors of publication | Liu, Yanyan; Zhao, Yanxia; Yang, Xiao-Juan; Li, Shaoguang; Gao, Jing; Yang, Peiju; Xia, Yana; Wu, Biao |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 6 |
| Pages of publication | 1599 |
| a | 24.336 ± 0.003 Å |
| b | 10.3217 ± 0.0012 Å |
| c | 24.188 ± 0.003 Å |
| α | 90° |
| β | 104.722 ± 0.004° |
| γ | 90° |
| Cell volume | 5876.3 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1781 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.2128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178535 (current) | 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 4/06/41. |
4064120.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064120.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064120.cif |
| 32788 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064117, 4064118, 4064119, 4064120, 4064121 via cif-deposit CGI script. |
4064120.cif |
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