Crystallography Open Database

Information card for entry 4089304

Preview

Coordinates	4089304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl5 O2 Re
Calculated formula	C18 H16 Cl5 O2 Re
SMILES	[Re]1234(Cl)(C#[O])(C#[O])(c5cc(c(c(c5Cl)Cl)Cl)Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Intermolecular C−Cl Activation Reaction of (η5-C5R5)Re(CO)3(R = H, Me) with Pentachlorobenzene: X-ray Structure ofcis- andtrans-(η5-C5Me5)Re(CO)2(2,3,4,5-C6HCl4)Cl and Its Conversion to (η6-C5Me4CH2)Re(CO)2(2,3,4,5-C6HCl4)
Authors of publication	Klahn, A. Hugo; Toro, Adriana; Oelckers, Beatriz; Buono-Core, Gonzalo E.; Manriquez, Victor; Wittke, Oscar
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	13
Pages of publication	2580
a	8.581 ± 0.002 Å
b	13.252 ± 0.003 Å
c	18.272 ± 0.004 Å
α	90°
β	94.65 ± 0.02°
γ	90°
Cell volume	2071 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.0287
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0605
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
243605 (current)	2019-11-26	cif/ Adding structures of 4089303, 4089304 via cif-deposit CGI script.	4089304.cif