Crystallography Open Database

Information card for entry 4076427

Preview

Coordinates	4076427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57.5 H47 Cl F3 Ir O7 P4 Ru S
Calculated formula	C57.5 H47 Cl 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	17.5797 ± 0.0011 Å
b	23.6325 ± 0.0015 Å
c	26.428 ± 0.0017 Å
α	90°
β	95.2753 ± 0.0009°
γ	90°
Cell volume	10933.1 ± 1.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	9
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
178653 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/64.	4076427.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076427.cif
51956	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076425, 4076426, 4076427 via cif-deposit CGI script.	4076427.cif