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Information card for entry 4076428
Preview
| Coordinates | 4076428.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2a |
|---|---|
| Formula | C42 H58 Ca N4 O2 |
| Calculated formula | C42 H58 Ca N4 O2 |
| SMILES | [Ca]12([O]3CCCC3)([O]3CCCC3)(n3cccc3C=[N]1c1c(cccc1C(C)C)C(C)C)n1cccc1C=[N]2c1c(cccc1C(C)C)C(C)C |
| Title of publication | Preparation and Structure of Iminopyrrolyl and Amidopyrrolyl Complexes of Group 2 Metals |
| Authors of publication | Panda, Tarun K.; Yamamoto, Keishi; Yamamoto, Koji; Kaneko, Hiroshi; Yang, Yi; Tsurugi, Hayato; Mashima, Kazushi |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 6 |
| Pages of publication | 2268 |
| a | 12.247 ± 0.005 Å |
| b | 18.471 ± 0.005 Å |
| c | 18.353 ± 0.005 Å |
| α | 90° |
| β | 103.398 ± 0.005° |
| γ | 90° |
| Cell volume | 4039 ± 2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1118 |
| Residual factor for significantly intense reflections | 0.0709 |
| Weighted residual factors for significantly intense reflections | 0.1493 |
| Weighted residual factors for all reflections included in the refinement | 0.1787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4076428.cif |
| 178653 | 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 4/07/64. |
4076428.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076428.cif |
| 51957 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076428, 4076429, 4076430, 4076431, 4076432, 4076433, 4076434 via cif-deposit CGI script. |
4076428.cif |
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