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Information card for entry 2017812
Preview
| Coordinates | 2017812.cif |
|---|---|
| Structure factors | 2017812.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>P</i>)-chloridobis[(<i>S</i>)-(+)-5-(3,5-dioxa-4- phosphacyclohepta[2,1-<i>a</i>;3,4-<i>a</i>']dinaphthalen-4-yl)- dibenz[<i>b</i>,<i>f</i>]azepine]iridium(I)‒benzene‒pentane (1/1/1) |
|---|---|
| Formula | C79 H62 Cl Ir N2 O4 P2 |
| Calculated formula | C79 H62 Cl Ir N2 O4 P2 |
| SMILES | [Ir]1234(Cl)([P]5(Oc6c(c7ccccc7cc6)c6c(O5)ccc5c6cccc5)N5c6ccccc6[CH]1=[CH]2c1ccccc51)[P]1(Oc2c(c5ccccc5cc2)c2c(O1)ccc1c2cccc1)N1c2ccccc2[CH]3=[CH]4c2ccccc12.c1ccccc1.CCCCC |
| Title of publication | An optically pure P‒alkene-ligated Ir^I^ complex |
| Authors of publication | Linden, Anthony; Dorta, Romano |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m290 - m293 |
| a | 22.2716 ± 0.0001 Å |
| b | 12.6944 ± 0.0001 Å |
| c | 23.6689 ± 0.0002 Å |
| α | 90° |
| β | 109.749 ± 0.0004° |
| γ | 90° |
| Cell volume | 6298.19 ± 0.08 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0312 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180847 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78. |
2017812.cif 2017812.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017812.cif 2017812.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017812.cif 2017812.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017812.cif 2017812.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017812.cif 2017812.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017812.cif 2017812.hkl |
| 4120 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017812 via cif-deposit CGI script. |
2017812.cif |
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Users of the data should acknowledge the original authors of the
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