Crystallography Open Database

Information card for entry 7111920

7111919 << 7111920 >> 7111921

Preview

Coordinates	7111920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H72 Cr2 N4 S2
Calculated formula	C52 H72 Cr2 N4 S2
SMILES	[Cr]123[Cr](SS1)(N(C=CN2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N(C=CN3c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Binding and activation of small molecules by a quintuply bonded chromium dimer
Authors of publication	Jingmei Shen; Glenn P. A. Yap; Klaus H. Theopold
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2579
a	13.703 ± 0.005 Å
b	19.311 ± 0.007 Å
c	19.558 ± 0.007 Å
α	90°
β	99.039 ± 0.006°
γ	90°
Cell volume	5111 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0772
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
180233 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/19.	7111920.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7111920.cif
103147	2014-02-25	cif/ Adding structures of 7111919, 7111920, 7111921, 7111922, 7111923, 7111924 via cif-deposit CGI script.	7111920.cif