Crystallography Open Database

Information card for entry 7219042

7219041 << 7219042 >> 7219043

Preview

Coordinates	7219042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H32 Cl2 N2 Ru
Calculated formula	C27 H32 Cl2 N2 Ru
SMILES	[Ru]12345(Cl)(Cl)(=C6N(c7ccccc7N6C(C)C)Cc6ccccc6)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C
Title of publication	Benzimidazolin-2-ylidene N-heterocyclic Carbene complexes of Ruthenium as a Simple Catalyst for the N-alkylation of Amines using Alcohols and Diols
Authors of publication	Seayad, Abdul M.; Shan, Siah Pei; Xiaoke, Xie; Gnanaprakasam, Boopathy; Dang, Tuan T.; Ramalingam, Balamurugan; Huynh, Han Vinh
Journal of publication	RSC Adv.
Year of publication	2014
a	12.388 ± 0.004 Å
b	12.257 ± 0.004 Å
c	16.757 ± 0.006 Å
α	90°
β	102.776 ± 0.006°
γ	90°
Cell volume	2481.4 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
180521 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/90.	7219042.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7219042.cif
128501	2014-12-10	cif/ Adding structures of 7219042 via cif-deposit CGI script.	7219042.cif