Crystallography Open Database

Information card for entry 4070974

Preview

Coordinates	4070974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H33 Co O
Calculated formula	C50 H33 Co O
SMILES	[Co]12345678([C]9(=O)[C]1(=[C]2([C]3(=[C]49c1cccc2ccccc12)c1cccc2ccccc12)c1cccc2ccccc12)c1cccc2ccccc12)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Microwave-Assisted Synthesis of Cyclopentadienyl‒Cobalt Sandwich Complexes from Diaryl Acetylenes
Authors of publication	Harcourt, Emily M.; Yonis, Shifra R.; Lynch, Daniel E.; Hamilton, Darren G.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	7
Pages of publication	1653
a	12.4176 ± 0.0004 Å
b	21.1018 ± 0.0006 Å
c	14.7313 ± 0.0004 Å
α	90°
β	114.495 ± 0.001°
γ	90°
Cell volume	3512.68 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
178598 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/09.	4070974.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070974.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070974.cif
42934	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070974 via cif-deposit CGI script.	4070974.cif