Crystallography Open Database

Information card for entry 4081653

Preview

Coordinates	4081653.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Olex2 1.2-beta (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
Formula	C34 H34 Co O2 P S Si
Calculated formula	C34 H34 Co O2 P S Si
SMILES	[C]1(#[C]([Co]23451([P](c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]3[cH]4[cH]2[cH]51)S(=O)(=O)c1ccccc1)[Si](C)(C)C
Title of publication	Structural Characterization of (C5H5)Co(PPh3)(η2-alkyne) and (C5H5)Co(η2-alkyne) Complexes of Highly Polarized Alkynes
Authors of publication	Baldridge, Kim K.; Bunker, Kevin D.; Vélez, Carmen L.; Holland, Ryan L.; Rheingold, Arnold L.; Moore, Curtis E.; O’Connor, Joseph M.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	19
Pages of publication	5473
a	10.5612 ± 0.0012 Å
b	17.853 ± 0.002 Å
c	16.0829 ± 0.0019 Å
α	90°
β	95.579 ± 0.002°
γ	90°
Cell volume	3018.1 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0547
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178705 (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 4/08/16.	4081653.cif
89779	2013-11-10	cif/ Adding structures of 4081651, 4081652, 4081653 via cif-deposit CGI script.	4081653.cif