Crystallography Open Database

Information card for entry 7026416

Preview

Coordinates	7026416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Cl2 Co N6 O
Calculated formula	C22 H20 Cl2 Co N6 O
SMILES	[Co]12(Cl)(Cl)[n]3c(cccc3c3[n]2c2ccccc2[nH]3)c2[n]1c1ccccc1[nH]2.O=CN(C)C
Title of publication	The effect of the central donor in bis(benzimidazole)-based cobalt catalysts for the selective cis-1,4-polymerisation of butadiene.
Authors of publication	Cariou, Renan; Chirinos, Juan J.; Gibson, Vernon C.; Jacobsen, Grant; Tomov, Atanas K.; Britovsek, George J. P.; White, Andrew J. P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	38
Pages of publication	9039 - 9045
a	14.625 ± 0.0002 Å
b	7.70335 ± 0.00012 Å
c	19.6751 ± 0.0003 Å
α	90°
β	102.347 ± 0.0016°
γ	90°
Cell volume	2165.36 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0499
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
179970 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/64.	7026416.cif
93493	2014-01-13	cif/ Adding structures of 7026413, 7026414, 7026415, 7026416, 7026417 via cif-deposit CGI script.	7026416.cif