Crystallography Open Database

Information card for entry 4070545

Preview

Coordinates	4070545.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	01062a
Formula	C27 H44 K O P
Calculated formula	C27 H44 K O P
SMILES	[P+](c1c([c-](c(c1C)C)C)C)(c1c([c-](c(c1C)C)C)C)(C)C(C)(C)C.[K][O]1CCCC1
Title of publication	s-Block Metal Complexes of the Bis(tetramethylcyclopentadienyl) Phosphonium Diylide [Me(t-Bu)P(C5Me4)2]−
Authors of publication	Brady, Erik D.; Chmely, Stephen C.; Jayaratne, Kumudini C.; Hanusa, Timothy P.; Young, Victor G.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	7
Pages of publication	1612
a	11.3181 ± 0.0014 Å
b	18.874 ± 0.002 Å
c	13.5474 ± 0.0017 Å
α	90°
β	113.76 ± 0.002°
γ	90°
Cell volume	2648.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.05
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
178594 (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 4/07/05.	4070545.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070545.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070545.cif
42553	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070545 via cif-deposit CGI script.	4070545.cif