Crystallography Open Database

Information card for entry 4122015

4122014 << 4122015 >> 4122016

Preview

Coordinates	4122015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H55 Ir O P2
Calculated formula	C41 H55 Ir O P2
SMILES	[IrH]12([P](Cc3c(C\2=C/c2ccccc2)c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#Cc1ccccc1)C#[O]
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	20.8477 ± 0.0004 Å
b	11.8734 ± 0.0002 Å
c	16.0707 ± 0.0003 Å
α	90°
β	109.47 ± 0.001°
γ	90°
Cell volume	3750.55 ± 0.12 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4122015.cif
119127	2014-07-05	cif/ Updating files of 4122015, 4122016, 4122017 Original log message: Adding full bibliography for 4122015--4122017.cif.	4122015.cif
116890	2014-06-14	cif/ Adding structures of 4122015 via cif-deposit CGI script.	4122015.cif