Crystallography Open Database

Information card for entry 4081170

Preview

Coordinates	4081170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 Cl2 I N4 O3 Ru
Calculated formula	C16 H21 Cl2 I N4 O3 Ru
Title of publication	Reactivity of a (Bis-NHC)tricarbonylruthenium(0) Complex with Methyl Triflate and Methyl Iodide. Formation of Methyl- and Acetylruthenium(II) Derivatives: Experimental Results and Mechanistic DFT Calculations
Authors of publication	Cabeza, Javier A.; Damonte, Marina; García-Álvarez, Pablo; Pérez-Carre Enrique
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4382
a	10.6317 ± 0.0002 Å
b	8.7517 ± 0.0002 Å
c	22.982 ± 0.0003 Å
α	90°
β	96.62 ± 0.002°
γ	90°
Cell volume	2124.11 ± 0.07 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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 all reflections	0.0387
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.5418 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178700 (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 4/08/11.	4081170.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081170.cif
88019	2013-08-27	cif/ Adding structures of 4081169, 4081170 via cif-deposit CGI script.	4081170.cif