Crystallography Open Database

Information card for entry 4086527

Preview

Coordinates	4086527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H51 Ir O P2
Calculated formula	C39 H51 Ir O P2
SMILES	[Ir]123([P](Cc4c2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(c1c2c4c3cccc4ccc2ccc1)C#[O]
Title of publication	Single and Double C‒H Activation of Biphenyl or Phenanthrene. An Example of C‒H Addition to Ir(III) More Facile than Addition to Ir(I)
Authors of publication	Laviska, David A.; Zhou, Tian; Kumar, Akshai; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	1613
a	11.5438 ± 0.0017 Å
b	18.322 ± 0.003 Å
c	16.267 ± 0.002 Å
α	90°
β	102.274 ± 0.003°
γ	90°
Cell volume	3361.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183471 (current)	2016-06-15	cif/ Adding structures of 4086526, 4086527, 4086528 via cif-deposit CGI script.	4086527.cif