Crystallography Open Database

Information card for entry 4083053

Preview

Coordinates	4083053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H45 Co P4
Calculated formula	C38 H45 Co P4
SMILES	c1(ccccc1)[P]1(c2ccccc2)Cc2cccc3c2[Co]1([P](C3)(c1ccccc1)c1ccccc1)([P](C)(C)C)[P](C)(C)C
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	9.7907 ± 0.0003 Å
b	20.2094 ± 0.0008 Å
c	35.0149 ± 0.0008 Å
α	90°
β	91.708 ± 0.002°
γ	90°
Cell volume	6925.1 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.1267
Residual factor for significantly intense reflections	0.0961
Weighted residual factors for significantly intense reflections	0.2249
Weighted residual factors for all reflections included in the refinement	0.241
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
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.	4083053.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4083053.cif
109612	2014-04-17	cif/ Adding structures of 4083053, 4083054 via cif-deposit CGI script.	4083053.cif