Crystallography Open Database

Information card for entry 4122016

4122015 << 4122016 >> 4122017

Preview

Coordinates	4122016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H56 B F24 Ir O P2
Calculated formula	C57 H56 B F24 Ir O P2
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	12.5713 ± 0.0006 Å
b	12.3816 ± 0.0006 Å
c	38.9538 ± 0.0018 Å
α	90°
β	96.22 ± 0.001°
γ	90°
Cell volume	6027.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0395
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4122016.cif
119127	2014-07-05	cif/ Updating files of 4122015, 4122016, 4122017 Original log message: Adding full bibliography for 4122015--4122017.cif.	4122016.cif
116891	2014-06-14	cif/ Adding structures of 4122016 via cif-deposit CGI script.	4122016.cif