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Information card for entry 4310554
Preview
| Coordinates | 4310554.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | Ph,Mes-L-DBF-H2acetone |
|---|---|
| Formula | C47 H46 N4 O2 |
| Calculated formula | C47 H46 N4 O2 |
| SMILES | o1c2c(/C(=N\c3c(C)cc(C)cc3C)Nc3ccccc3)cccc2c2c1c(ccc2)/C(=N\c1c(cc(cc1C)C)C)Nc1ccccc1.O=C(C)C |
| Title of publication | Synthesis and Characterization of Binucleating Bis(amidinate) Ligands and Their Dialuminum Complexes |
| Authors of publication | Bronya Clare; Niladri Sarker; Richard Shoemaker; John R. Hagadorn |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 1159 - 1166 |
| a | 10.8708 ± 0.001 Å |
| b | 14.0678 ± 0.0014 Å |
| c | 14.1881 ± 0.0013 Å |
| α | 106.247 ± 0.002° |
| β | 92.611 ± 0.003° |
| γ | 111.536 ± 0.002° |
| Cell volume | 1910.8 ± 0.3 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1197 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for significantly intense reflections | 0.1454 |
| Weighted residual factors for all reflections included in the refinement | 0.1719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.923 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4310554.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. |
4310554.cif |
| 179144 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/05. |
4310554.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310554.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310554.cif |
| 2042 | 2010-11-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4310554 via cif-deposit CGI script. |
4310554.cif |
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Users of the data should acknowledge the original authors of the
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