Crystallography Open Database

Information card for entry 4072247

Preview

Coordinates	4072247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 N8 Ru
Calculated formula	C27 H23 N8 Ru
SMILES	[Ru]123([n]4c5c([nH]c4c4[n]1c(ccc4)c1[n]2c2c([nH]1)cccc2)cccc5)(=NC1C(=N3)C=CC=C1)NCC
Title of publication	Reduction of Coordinated Acetonitrile to Ethylamine in a Ruthenium Complex byp-Phenylenediamine or Hydroquinone
Authors of publication	Singh, Amardeep; Pramanik, Avijit; Das, Gopal; Mondal, Biplab
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	24
Pages of publication	6403
a	24.113 ± 0.003 Å
b	10.6297 ± 0.0011 Å
c	23.011 ± 0.002 Å
α	90°
β	121.6°
γ	90°
Cell volume	5023.5 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
178611 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/22.	4072247.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072247.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072247.cif
44305	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072247 via cif-deposit CGI script.	4072247.cif