Crystallography Open Database

Information card for entry 4083054

Preview

Coordinates	4083054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H27 Co O2 P2
Calculated formula	C34 H27 Co O2 P2
SMILES	[Co]12([P](c3ccccc3)(c3ccccc3)Cc3cccc(c23)C[P]1(c1ccccc1)c1ccccc1)(C#[O])C#[O]
Title of publication	Cobalt PCP Pincer Complexes via an Unexpected Sequence of Ortho Metalations
Authors of publication	Kent, Mark A.; Woodall, Christopher H.; Haddow, Mairi F.; McMullin, Claire L.; Pringle, Paul G.; Wass, Duncan F.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	20
Pages of publication	5686
a	17.4712 ± 0.0003 Å
b	9.0485 ± 0.0002 Å
c	20.1479 ± 0.0004 Å
α	90°
β	90.9 ± 0.001°
γ	90°
Cell volume	3184.75 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.031
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71074 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178719 (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 4/08/30.	4083054.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4083054.cif
109612	2014-04-17	cif/ Adding structures of 4083053, 4083054 via cif-deposit CGI script.	4083054.cif