Crystallography Open Database

Information card for entry 4084291

Preview

Coordinates	4084291.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sef1_140
Chemical name	sef1_140
Formula	C42 H50 Cl Fe N6 P Ru
Calculated formula	C42 H50 Cl Fe N6 P Ru
SMILES	[Ru]123456([P]7(CCn8c6[n]([Fe](Cl)([n]6c5n(c5cc(C)c(cc65)C)CC7)[N]#CC)c5c8cc(C)c(c5)C)c5ccccc5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.N#CC
Title of publication	Mono- and Dimetalation of a Tridentate Bisimidazole-Phosphine Ligand
Authors of publication	Flowers, Sarah E.; Cossairt, Brandi M.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	17
Pages of publication	4341
a	7.9435 ± 0.0004 Å
b	13.7706 ± 0.0007 Å
c	19.1235 ± 0.001 Å
α	97.024 ± 0.003°
β	98.273 ± 0.003°
γ	99.943 ± 0.003°
Cell volume	2015.63 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
178731 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/42.	4084291.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4084291.cif
122459	2014-08-23	cif/ Adding structures of 4084288, 4084289, 4084290, 4084291, 4084292 via cif-deposit CGI script.	4084291.cif