Crystallography Open Database

Information card for entry 4086547

Preview

Coordinates	4086547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 O3 Re
Calculated formula	C9 H13 O3 Re
SMILES	O=[Re]1234([cH]5[c]1([c]2([c]3([c]45C)C)C)C)(=O)=O
Title of publication	Synthesis of Cyclopentadienyl-Based Trioxo-rhenium Complexes and Their Use as Deoxydehydration Catalysts
Authors of publication	Raju, Suresh; van Slagmaat, Christian A. M. R.; Li, Jing; Lutz, Martin; Jastrzebski, Johann T. B. H.; Moret, Marc-Etienne; Klein Gebbink, Robertus J. M.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	13
Pages of publication	2178
a	5.9964 ± 0.0003 Å
b	13.1856 ± 0.0007 Å
c	12.0268 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	950.91 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0251
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0434
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
184940 (current)	2016-08-05	cif/ Updating files of 4086544, 4086545, 4086546, 4086547 Original log message: Adding full bibliography for 4086544--4086547.cif.	4086547.cif
183617	2016-06-17	cif/ Adding structures of 4086544, 4086545, 4086546, 4086547 via cif-deposit CGI script.	4086547.cif