Crystallography Open Database

Information card for entry 4102162

Preview

Coordinates	4102162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H56 N8 Ru2
Calculated formula	C50 H56 N8 Ru2
SMILES	C1(c2cccc3C(=[N](c4c(cccc4C)C)[RuH]([N]=1c1c(cccc1C)C)([n]23)[N]#[N][RuH]12[N](=C(c3cccc(C(=[N]2c2c(cccc2C)C)C)[n]13)C)c1c(cccc1C)C)C)C
Title of publication	Evidence for Ligand Non-innocence in a Formally Ruthenium(I) Hydride Complex
Authors of publication	Noah L. Wieder; Michelle Gallagher; Patrick J. Carroll; Donald H. Berry
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	4107 - 4109
a	20.888 ± 0.003 Å
b	11.7854 ± 0.0019 Å
c	21.287 ± 0.003 Å
α	90°
β	119.255 ± 0.001°
γ	90°
Cell volume	4571.9 ± 1.2 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178767 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/21.	4102162.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102162.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102162.cif
25013	2011-09-08	../uploads/cif-deposit/cod/cif Adding structures of 4102162 via cif-deposit CGI script.	4102162.cif