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Information card for entry 2241200
Preview
Coordinates | 2241200.cif |
---|---|
Structure factors | 2241200.hkl |
Original IUCr paper | HTML |
Chemical name | Dibromido(1,2-diphenylpenta-1,3-dien-1-yl-5-ylidene)(triphenylphosphane)iridium(III) |
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Formula | C35 H28 Br2 Ir P |
Calculated formula | C35 H28 Br2 Ir P |
SMILES | [Ir]1(Br)(Br)([P](c2ccccc2)(c2ccccc2)c2ccccc2)C(=C(C=CC=1)c1ccccc1)c1ccccc1 |
Title of publication | Crystal structures of two unusual, high oxidation state, 16-electron iridabenzenes |
Authors of publication | Chase, Daniel T.; Zakharov, Lev N.; Haley, Michael M. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 11 |
Pages of publication | 1315 - 1318 |
a | 10.62 ± 0.0008 Å |
b | 11.6901 ± 0.0008 Å |
c | 23.8782 ± 0.0017 Å |
α | 90° |
β | 95.094 ± 0.002° |
γ | 90° |
Cell volume | 2952.7 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.056 |
Residual factor for significantly intense reflections | 0.0374 |
Weighted residual factors for significantly intense reflections | 0.0706 |
Weighted residual factors for all reflections included in the refinement | 0.0789 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241200.cif 2241200.hkl |
167929 | 2015-10-14 | cif/ hkl/ Adding structures of 2241200, 2241201 via cif-deposit CGI script. |
2241200.cif 2241200.hkl |
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Users of the data should acknowledge the original authors of the
structural data.