Crystallography Open Database

Information card for entry 4085660

Preview

Coordinates	4085660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H29 Br F3 O3 Re S3
Calculated formula	C36 H29 Br F3 O3 Re S3
Title of publication	Spontaneous Formation of an η4-Ethylene Bis(carbene) Ligand by Alkyne Coupling at Rhenium(III)
Authors of publication	Kleinschmidt, Steffen; Schallenberg, David; Helmdach, Kai; Hinz, Alexander; Villinger, Alexander; Seidel, Wolfram W.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	6
Pages of publication	1091
a	8.251 ± 0.0004 Å
b	20.2395 ± 0.001 Å
c	10.1301 ± 0.0005 Å
α	90°
β	91.234 ± 0.003°
γ	90°
Cell volume	1691.3 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
178745 (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 4/08/56.	4085660.cif
134707	2015-04-04	cif/ Adding structures of 4085660 via cif-deposit CGI script.	4085660.cif