Crystallography Open Database

Information card for entry 1517711

Preview

Coordinates	1517711.cif

Structure parameters

Formula	C18 H11 O7 P Re2
Calculated formula	C18 H11 O7 P Re2
SMILES	[Re](C#[O])(C#[O])(C#[O])(C#[O])[P]1(c2ccccc2)[CH]([Re]234(C#[O])(C#[O])C#[O])=[C]2([CH]3=[CH]14)C
Title of publication	High versatility of 3,4-dimethyl-1-phenyl-phosphole and 3-methyl-1-phenyl-phosphole as ligands in the reaction with [Re2(CO)8(CH3CN)2] and [Ru3(CO)12]: X-ray structures of [Re2(CO)7(n1:n2:n2-PhPC4H2Me2)], [Re2(CO)7(n1:n2:n2-PhPC4H3Me)] and [Ru2(CO)4(PhPC4H3Me)2]
Authors of publication	Yomaira Otero; Alejandro Arce; Ysaura De Sanctis; Ruben Machado; Maria C. Goite; Teresa Gonzalez; Alexander Briceno
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	77 - 81
a	9.94 ± 0.006 Å
b	10.231 ± 0.006 Å
c	11.207 ± 0.006 Å
α	105.597 ± 0.004°
β	92.002 ± 0.015°
γ	108.791 ± 0.017°
Cell volume	1030 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517711.cif
123767	2014-09-12	cif/ Adding structures of 1517711 via cif-deposit CGI script.	1517711.cif