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Information card for entry 4064118
Preview
| Coordinates | 4064118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H88 Ca2 Cl2 N4 O4 |
|---|---|
| Calculated formula | C60 H88 Ca2 Cl2 N4 O4 |
| SMILES | [Ca]12([N](=C(C(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)([O]1CCCC1)([O]1CCCC1)[Cl][Ca]1([Cl]2)([N](=C(C(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)([O]1CCCC1)[O]1CCCC1 |
| 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 | 25.9938 ± 0.0011 Å |
| b | 12.4388 ± 0.0004 Å |
| c | 20.2351 ± 0.0006 Å |
| α | 90° |
| β | 107.827 ± 0.002° |
| γ | 90° |
| Cell volume | 6228.5 ± 0.4 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 | 0.1065 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1441 |
| Weighted residual factors for all reflections included in the refinement | 0.1744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.149 |
| 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. |
4064118.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064118.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064118.cif |
| 32788 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064117, 4064118, 4064119, 4064120, 4064121 via cif-deposit CGI script. |
4064118.cif |
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