Crystallography Open Database

Information card for entry 4334040

Preview

Coordinates	4334040.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{RuH[(eta2-H-SiMe2)N(Me)kappa-N-(C5H4N)][kappa-Si,N-(SiMe2)N(Me)(C5H4N)]2}+ {[3,5-(CF3)2C6H3]4B}-
Formula	C56 H53 B F24 N6 Ru Si3
Calculated formula	C56 H53 B F24 N6 Ru Si3
SMILES	c1cccc2[n]1[RuH]13([n]4ccccc4N(C)[Si]1(C)C)([Si](C)(C)N2C)[n]1ccccc1N(C)[Si](C)(C)[H]3.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Step-by-Step Introduction of Silazane Moieties at Ruthenium: Different Extents of Ru-H-Si Bond Activation
Authors of publication	Katharine A. Smart; Mary Grellier; Laure Vendier; Sax A. Mason; Silvia C. Capelli; Alberto Albinati; Sylviane Sabo-Etienne
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2654 - 2661
a	13.9659 ± 0.0003 Å
b	11.9966 ± 0.0004 Å
c	18.2189 ± 0.0005 Å
α	90°
β	94.0112 ± 0.0017°
γ	90°
Cell volume	3044.98 ± 0.15 Å³
Cell temperature	20 ± 1 K
Ambient diffraction temperature	20 ± 1 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.1708 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179443 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/40.	4334040.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	4334040.cif
99850	2014-02-03	cif/ Adding structures of 4334040 via cif-deposit CGI script.	4334040.cif