Crystallography Open Database

Information card for entry 4082178

Preview

Coordinates	4082178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 O6 P S W
Calculated formula	C19 H15 O6 P S W
SMILES	[W](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])[P]1(C=C(C)C(=C1C(=S)OC)C)c1ccccc1
Title of publication	Annelation of Phosphole-Substituted Fischer Carbene Complexes by Alkynes
Authors of publication	Ng, Kim Hong; Li, Yongxin; Ganguly, Rakesh; Mathey, Francois
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7482
a	10.2561 ± 0.0002 Å
b	10.9951 ± 0.0002 Å
c	11.4642 ± 0.0003 Å
α	64.58 ± 0.001°
β	69.869 ± 0.001°
γ	62.637 ± 0.001°
Cell volume	1019.45 ± 0.04 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
178710 (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 4/08/21.	4082178.cif
92214	2014-01-12	cif/ Adding structures of 4082175, 4082176, 4082177, 4082178 via cif-deposit CGI script.	4082178.cif