Crystallography Open Database

Information card for entry 4082375

Preview

Coordinates	4082375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H40 Cl2 Co2 N4 O4
Calculated formula	C38 H40 Cl2 Co2 N4 O4
SMILES	C1=[N]2CC[N]3[Co]42([O](c2ccc(cc12)C)[Co]125([N](=Cc6c(ccc(c6)C)[O]42)CC[N]1=Cc1cc(ccc1O5)C)CCl)(Oc1c(C=3)cc(C)cc1)CCl
Title of publication	A Novel Series of CoIII(salen-type) Complexes Containing a Seven-Membered Metallacycle: Synthesis, Structural Characterization and Factors Affecting the Metallacyclization Rate
Authors of publication	Siega, Patrizia; Dreos, Renata; Brancatelli, Giovanna; Zangrando, Ennio; Tavagnacco, Claudio; Vrdoljak, Višnja; Hrenar, Tomica
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	4
Pages of publication	909
a	10.932 ± 0.002 Å
b	12.407 ± 0.002 Å
c	13.125 ± 0.0013 Å
α	90°
β	103.917 ± 0.012°
γ	90°
Cell volume	1727.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0765
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1772
Weighted residual factors for all reflections included in the refinement	0.186
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178712 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/23.	4082375.cif
104388	2014-03-11	cif/ Adding structures of 4082375, 4082376, 4082377 via cif-deposit CGI script.	4082375.cif