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Information card for entry 4306809
Preview
| Coordinates | 4306809.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H20 Cl4 N4 |
|---|---|
| Calculated formula | C22 H20 Cl4 N4 |
| SMILES | Clc1cc2nc(C)cc([nH]c3cc(c(Cl)cc3nc(cc([nH]c2cc1Cl)C)C)Cl)C |
| Title of publication | An Exploration of the Coupling Reactions of Epoxides and Carbon Dioxide Catalyzed by Tetramethyltetraazaannulene Chromium(III) Derivatives: Formation of Copolymers versus Cyclic Carbonates |
| Authors of publication | Donald J. Darensbourg; Shawn B. Fitch |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 11868 - 11878 |
| a | 9.644 ± 0.004 Å |
| b | 7.846 ± 0.004 Å |
| c | 28.364 ± 0.013 Å |
| α | 90° |
| β | 98.908 ± 0.004° |
| γ | 90° |
| Cell volume | 2120.3 ± 1.7 Å3 |
| Cell temperature | 383 ± 2 K |
| Ambient diffraction temperature | 383 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1066 |
| Residual factor for significantly intense reflections | 0.0879 |
| Weighted residual factors for significantly intense reflections | 0.2106 |
| Weighted residual factors for all reflections included in the refinement | 0.2231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4306809.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4306809.cif |
| 179106 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/68. |
4306809.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4306809.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4306809.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4306809.cif |
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Users of the data should acknowledge the original authors of the
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