Crystallography Open Database

Information card for entry 7032549

Preview

Coordinates	7032549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.83 H53 Ir O P2
Calculated formula	C37.8335 H53.0004 Ir O P2
Title of publication	Addition of C-C and C-H bonds by pincer-iridium complexes: a combined experimental and computational study.
Authors of publication	Laviska, David A.; Guan, Changjian; Emge, Thomas J.; Wilklow-Marnell, Miles; Brennessel, William W.; Jones, William D.; Krogh-Jespersen, Karsten; Goldman, Alan S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	43
Pages of publication	16354 - 16365
a	29.294 ± 0.007 Å
b	29.294 ± 0.007 Å
c	21.131 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	15704 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180031 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/25.	7032549.cif
126472	2014-11-06	cif/ Updating files of 7032547, 7032548, 7032549 Original log message: Adding full bibliography for 7032547--7032549.cif.	7032549.cif
123807	2014-09-13	cif/ Adding structures of 7032547, 7032548, 7032549 via cif-deposit CGI script.	7032549.cif