Crystallography Open Database

Information card for entry 4122017

4122016 << 4122017 >> 4122018

Preview

Coordinates	4122017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H49 Ir O P2
Calculated formula	C33 H49 Ir O P2
SMILES	[IrH]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C#Cc1ccccc1
Title of publication	Acid-Catalyzed Oxidative Addition of a C-H Bond to a Square Planar d(8) Iridium Complex.
Authors of publication	Hackenberg, Jason D.; Kundu, Sabuj; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	25
Pages of publication	8891 - 8894
a	15.8713 ± 0.0009 Å
b	11.7642 ± 0.0007 Å
c	16.8804 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3151.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0989
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
179022 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/20.	4122017.cif
119127	2014-07-05	cif/ Updating files of 4122015, 4122016, 4122017 Original log message: Adding full bibliography for 4122015--4122017.cif.	4122017.cif
116892	2014-06-14	cif/ Adding structures of 4122017 via cif-deposit CGI script.	4122017.cif