Crystallography Open Database

Information card for entry 4027354

Preview

Coordinates	4027354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 Cr Fe O6 S
Calculated formula	C27 H20 Cr Fe O6 S
SMILES	C([Cr](C#[O])(C#[O])(C#[O])(C#[O])=C(C1=C([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)SC2=CC=CC=CC12)OCC)#[O]
Title of publication	Regioselective and Stepwise [8 + 2] Cycloaddition Reaction between Alkynyl-Fischer Carbene Complexes and Tropothione
Authors of publication	Alexandra R. Rivero; Israel Fernández; Miguel A. Sierra
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6648 - 6652
a	10.5667 ± 0.0008 Å
b	17.1216 ± 0.0012 Å
c	13.9635 ± 0.001 Å
α	90°
β	92.699 ± 0.001°
γ	90°
Cell volume	2523.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0924
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027354.cif
81436	2013-04-15	cif/ Adding structures of 4027354 via cif-deposit CGI script.	4027354.cif