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Information card for entry 4082281
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4082281.cif |
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Original paper (by DOI) | HTML |
Formula | C33 H45 B Ir N7 O |
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Calculated formula | C33 H45 B Ir N7 O |
SMILES | [Ir]123([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)(=c1[nH]c(OC)ccc1)CC(=C(C3)C)C.c1ccccc1 |
Title of publication | Tautomerization of Pyridine and 2-Substituted Pyridines to Pyridylidene Ligands by the Iridium(I)‒Diene Complex TpMe2Ir(η4-CH2═C(Me)C(Me)═CH2) |
Authors of publication | Vattier, Florencia; Salazar, Verónica; Paneque, Margarita; Poveda, Manuel L.; Álvarez, Eleuterio |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 2 |
Pages of publication | 498 |
a | 9.8842 ± 0.0004 Å |
b | 10.3715 ± 0.0004 Å |
c | 17.4179 ± 0.0007 Å |
α | 81.922 ± 0.001° |
β | 76.88 ± 0.001° |
γ | 72.292 ± 0.001° |
Cell volume | 1651.65 ± 0.11 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 | 0.0366 |
Residual factor for significantly intense reflections | 0.0278 |
Weighted residual factors for significantly intense reflections | 0.0597 |
Weighted residual factors for all reflections included in the refinement | 0.0632 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4082281.html
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Users of the data should acknowledge the original authors of the
structural data.