Crystallography Open Database

Information card for entry 1518490

Preview

Coordinates	1518490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 Co2 F6 N O5 P2
Calculated formula	C36 H34 Co2 F6 N O5 P2
SMILES	[Co]123([Co]4([P](N5[P@]1(O[C@H]1[C@@H]5c5c(C1)cccc5)C(C)(C)C)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)(C#[O])(C#[O])[CH]2=[CH]34)(C#[O])C#[O].CCCCCC
Title of publication	Asymmetric Intermolecular Cobalt-Catalyzed Pauson-Khand Reaction Using a P-Stereogenic Bis-phosphane.
Authors of publication	Orgué, Sílvia; León, Thierry; Riera, Antoni; Verdaguer, Xavier
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	250 - 253
a	15.8829 ± 0.0006 Å
b	19.5684 ± 0.0009 Å
c	11.5831 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3600.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518490.cif
130818	2015-02-04	cif/ Updating files of 1518490, 1518491 Original log message: Adding full bibliography for 1518490--1518491.cif.	1518490.cif
129269	2014-12-30	cif/ Adding structures of 1518490 via cif-deposit CGI script.	1518490.cif