Crystallography Open Database

Information card for entry 4305316

Preview

Coordinates	4305316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H54 Cr N2 O4
Calculated formula	C38 H54 Cr N2 O4
SMILES	[Cr]123([N](=C(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)([O]=C(C=C(O2)C)C)[O]=C(C=C(O3)C)C
Title of publication	(α-Diimine)chromium Complexes: Molecular and Electronic Structures; A Combined Experimental and Density Functional Theoretical Study
Authors of publication	Meenakshi Ghosh; Stephen Sproules; Thomas Weyhermüller; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	5963 - 5970
a	21.835 ± 0.002 Å
b	12.5567 ± 0.001 Å
c	27.35 ± 0.002 Å
α	90°
β	90.743 ± 0.007°
γ	90°
Cell volume	7498.1 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0932
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179091 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/53.	4305316.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305316.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305316.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4305316.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305316.cif