Crystallography Open Database

Information card for entry 7116573

Preview

Coordinates	7116573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14.5 Br2 Co N5.5 O
Calculated formula	C16 H14.5 Br2 Co N5.5 O
SMILES	[Co](Br)(Br)(Oc1nn([n+](n1)c1ccccc1)c1ccccc1)[N]#CC.N#CC
Title of publication	A synthetic strategy for switching the single ion anisotropy in tetrahedral Co(II) complexes
Authors of publication	Shefali Vaidya; Apoorva Upadhyay; Saurabh Kumar Singh; Tulika Gupta; Subrata Tewary; Stuart K. Langley; James P. S. Walsh; Keith S. Murray; Gopalan Rajaraman; Maheswaran Shanmugam
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	3739
a	9.832 ± 0.002 Å
b	13.304 ± 0.003 Å
c	15.925 ± 0.004 Å
α	105.24 ± 0.004°
β	103.61 ± 0.005°
γ	90.386 ± 0.003°
Cell volume	1948.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.2054
Weighted residual factors for all reflections included in the refinement	0.2127
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7116573.cif
132072	2015-02-19	cif/ Adding structures of 7116572, 7116573, 7116574, 7116575 via cif-deposit CGI script.	7116573.cif