Crystallography Open Database

Information card for entry 4116192

Preview

Coordinates	4116192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H37 Co2 O6 P S
Calculated formula	C32 H37 Co2 O6 P S
SMILES	[Co]123([Co]4([P]([C@H]5[S]1C([C@H]1[C@H](O5)C[C@@H](CC1)C)(C)C)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])[C]2(=[CH]34)C(O)(C)C)(C#[O])C#[O]
Title of publication	A New Chiral Bidentate (P,S) Ligand for the Asymmetric Intermolecular Pauson-Khand Reaction
Authors of publication	Xavier Verdaguer; Albert Moyano; Miquel A. Pericàs; Antoni Riera; Miguel Angel Maestro; José Mahía
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	10242 - 10243
a	8.355 ± 0.002 Å
b	17.337 ± 0.004 Å
c	11.351 ± 0.003 Å
α	90°
β	96.55 ± 0.02°
γ	90°
Cell volume	1633.5 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178932 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/61.	4116192.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116192.cif
70771	2013-01-04	cif/ Adding structures of 4116192 via cif-deposit CGI script.	4116192.cif