Crystallography Open Database

Information card for entry 4112753

Preview

Coordinates	4112753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H43 N2 Re S
Calculated formula	C33 H43 N2 Re S
SMILES	[Re](SC12CC3CC(C2)CC(C1)C3)(=NC(C)(C)C)(=C=C=C(c1ccccc1)c1ccccc1)=NC(C)(C)C
Title of publication	Simple Synthesis of an Allenylidene Heptavalent Rhenium(d0) Complex
Authors of publication	Xiaoyan Li; Markus Schopf; Jürgen Stephan; Jennifer Kippe; Klaus Harms; Jörg Sundermeyer
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8660 - 8661
a	9.9538 ± 0.0013 Å
b	22.3646 ± 0.0016 Å
c	14.2594 ± 0.0013 Å
α	90°
β	91.787 ± 0.008°
γ	90°
Cell volume	3172.8 ± 0.6 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1168
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	0.844
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
178898 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27.	4112753.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112753.cif
65166	2012-09-05	cif/ Adding structures of 4112753 via cif-deposit CGI script.	4112753.cif