Crystallography Open Database

Information card for entry 4104495

Preview

Coordinates	4104495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H52 N6 Ru Si6
Calculated formula	C27 H52 N6 Ru Si6
SMILES	c1cccc2[n]1[RuH]13([n]4ccccc4N([Si]1(C)C)[SiH](C)C)([n]1ccccc1N([Si]3(C)C)[SiH](C)C)[Si](C)(C)N2[SiH](C)C
Title of publication	Versatile Coordination of 2-Pyridinetetramethyldisilazane at Ruthenium: Ru(II) vs Ru(IV) As Evidenced by NMR, X-ray, Neutron, and DFT Studies
Authors of publication	Mary Grellier; Tahra Ayed; Jean-Claude Barthelat; Alberto Albinati; Sax Mason; Laure Vendier; Yannick Coppel; Sylviane Sabo-Etienne
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	7633 - 7640
a	18.645 ± 0.002 Å
b	18.645 ± 0.002 Å
c	19.061 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	5738.5 ± 1.1 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.0731
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	0.894
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
178790 (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 4/10/44.	4104495.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104495.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104495.cif
29519	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104495 via cif-deposit CGI script.	4104495.cif