Crystallography Open Database

Information card for entry 4086526

Preview

Coordinates	4086526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H51 Ir P2
Calculated formula	C38 H51 Ir 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)c1cccc2ccc4cccc3c4c12
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	18.09 ± 0.003 Å
b	10.6814 ± 0.0016 Å
c	35.951 ± 0.005 Å
α	90°
β	103.782 ± 0.003°
γ	90°
Cell volume	6746.7 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4086526.cif