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Information card for entry 4074990
Preview
| Coordinates | 4074990.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H10 Cl N |
|---|---|
| Calculated formula | C12 H10 Cl N |
| SMILES | Clc1cc(ccc1)c1nccc(c1)C |
| Title of publication | Synthesis and Structural Characterization of a Series of Novel Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated Iridium(III) Complexes |
| Authors of publication | Ionkin, Alex S.; Marshall, William J.; Fish, Brian M. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 6 |
| Pages of publication | 1461 - 1471 |
| a | 7.4452 ± 0.001 Å |
| b | 10.9266 ± 0.0015 Å |
| c | 12.0699 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 981.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209813 (current) | 2018-08-16 | cif/4/ Updating bibliography in entries 4060960-4060969, 4074985-4074994. Marking entries 4060960-4060969 as duplicates of entries 4074985-4074994. |
4074990.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. |
4074990.cif |
| 178638 | 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 4/07/49. |
4074990.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074990.cif |
| 48999 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074985, 4074986, 4074987, 4074988, 4074989, 4074990, 4074991, 4074992, 4074993, 4074994 via cif-deposit CGI script. |
4074990.cif |
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Users of the data should acknowledge the original authors of the
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