Crystallography Open Database

Information card for entry 4076426

Preview

Coordinates	4076426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H78 F3 Ir O10.5 P4 Ru S
Calculated formula	C60 H50 F3 Ir O7 P4 Ru S
Title of publication	Geminal Carbon‒Hydrogen Bond Activation in Cumulenes Promoted by Adjacent Iridium/Ruthenium Centers
Authors of publication	MacDougall, Tiffany J.; Samant, Rahul G.; Trepanier, Steven J.; Ferguson, Michael J.; McDonald, Robert; Cowie, Martin
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	1857
a	18.5564 ± 0.0013 Å
b	15.2146 ± 0.001 Å
c	24.4022 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	6889.4 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4076426.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076426.cif
51956	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076425, 4076426, 4076427 via cif-deposit CGI script.	4076426.cif