Crystallography Open Database

Information card for entry 4107380

Preview

Coordinates	4107380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 Cl6 O2
Calculated formula	C12 H8 Cl6 O2
SMILES	C(=O)(C1=C[C@H]2[C@@H](C1)[C@@]1(C([C@]2(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl)OC.C(=O)(C1=C[C@@H]2[C@H](C1)[C@]1(C([C@@]2(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl)OC
Title of publication	Metal-Mediated Retro Diels-Alder of Dicyclopentadiene Derivatives: A Convenient Synthesis of [(Cp-R)M(CO)3] (M = 99mTc, Re) Complexes
Authors of publication	Liu, Yu; Spingler, Bernhard; Schmutz, Paul; Alberto, Roger
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Journal issue	5
Pages of publication	1554 - 1555
a	7.9757 ± 0.0002 Å
b	8.3191 ± 0.0002 Å
c	11.4545 ± 0.0002 Å
α	89.5244 ± 0.0015°
β	85.4836 ± 0.0015°
γ	77.2782 ± 0.0018°
Cell volume	739.02 ± 0.03 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219213 (current)	2019-10-09	cif/4/ Updated bibliographic information in entries 4107378-4107380, 4121939.	4107380.cif
178819	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/73.	4107380.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107380.cif
55045	2012-05-02	cif/ Adding structures of 4107380 via cif-deposit CGI script.	4107380.cif