Crystallography Open Database

Information card for entry 4071638

Preview

Coordinates	4071638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 F3 N4 O5 Ru S
Calculated formula	C23 H23 F3 N4 O5 Ru S
SMILES	[Ru]12345([n]6c(n7c5nc5ccccc75)cccc6)(N=O)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.O
Title of publication	Isolation and Interconversion of ProticN-Heterocyclic Carbene and Imidazolyl Complexes: Application to Catalytic Dehydrative Condensation ofN-(2-Pyridyl)benzimidazole and Allyl Alcohol
Authors of publication	Araki, Kenjirou; Kuwata, Shigeki; Ikariya, Takao
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	10
Pages of publication	2176
a	16.616 ± 0.01 Å
b	11.807 ± 0.007 Å
c	15.049 ± 0.01 Å
α	90°
β	120.255 ± 0.007°
γ	90°
Cell volume	2550 ± 3 Å³
Cell temperature	193.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4071638.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071638.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071638.cif
43958	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071637, 4071638, 4071639, 4071640, 4071641 via cif-deposit CGI script.	4071638.cif