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Information card for entry 2240436
Preview
| Coordinates | 2240436.cif |
|---|---|
| Structure factors | 2240436.hkl |
| Original IUCr paper | HTML |
| Chemical name | Chlorido(2-{[2-(4-chlorophenyl)hydrazin-1-ylidene-κ<i>N</i>^1^](phenyl)methyl} pyridine-κ<i>N</i>)(η^5^-pentamethylcyclopentadienyl)iridium(III) tetraphenylborate |
|---|---|
| Formula | C52 H49 B Cl2 Ir N3 |
| Calculated formula | C52 H49 B Cl2 Ir N3 |
| SMILES | c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccc(cc1)N[N]1=C(c2ccccc2)c2cccc[n]2[Ir]23451([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)Cl)Cl |
| Title of publication | Crystal structure of chlorido(2-{[2-(4-chlorophenyl)hydrazin-1-ylidene-κ<i>N</i>^1^](phenyl)methyl}pyridine-κ<i>N</i>)(η^5^-pentamethylcyclopentadienyl)iridium(III) tetraphenylborate |
| Authors of publication | Devika, Neelakandan; Raja, Nandhagopal; Ananthalakshmi, Subbiah; Therrien, Bruno |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | m65 - m66 |
| a | 8.9597 ± 0.0004 Å |
| b | 12.5586 ± 0.0006 Å |
| c | 20.0796 ± 0.0009 Å |
| α | 98.228 ± 0.004° |
| β | 95.86 ± 0.004° |
| γ | 97.183 ± 0.004° |
| Cell volume | 2201.95 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0319 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0572 |
| Weighted residual factors for all reflections included in the refinement | 0.0583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240436.cif 2240436.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240436.cif 2240436.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240436.cif 2240436.hkl |
| 132036 | 2015-02-19 | cif/ hkl/ Adding structures of 2240436 via cif-deposit CGI script. |
2240436.cif 2240436.hkl |
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Users of the data should acknowledge the original authors of the
structural data.