Crystallography Open Database

Information card for entry 2242982

Preview

Coordinates	2242982.cif
Structure factors	2242982.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bromidotricarbonyl[diphenyl(pyridin-2-yl)phosphane-κ^2^<i>N</i>,<i>P</i>]rhenium(I) chloroform disolvate, [ReBr(C~17~H~14~NP)(CO)~3~]\χdot2CHCl~3~
Formula	C22 H16 Br Cl6 N O3 P Re
Calculated formula	C22 H16 Br Cl6 N O3 P Re
SMILES	[Re]1(Br)([P](c2[n]1cccc2)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Crystal structures and Hirshfeld surface analysis of [κ^2^-<i>P</i>,<i>N</i>-{(C~6~H~5~)~2~(C~5~H~5~N)P}Re(CO)~3~Br]·2CHCl~3~ and the product of its reaction with piperidine, [<i>P</i>-{(C~6~H~5~)~2~(C~5~H~5~N)P}(C~5~H~11~N)Re(CO)~3~Br]
Authors of publication	Palominos, Franco; Muñoz, Carolina; Oyarzun, Poldie; Saldías, Marianela; Vega, Andrés
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	7
Pages of publication	1005 - 1010
a	14.194 ± 0.004 Å
b	12.314 ± 0.004 Å
c	16.249 ± 0.005 Å
α	90°
β	92.701 ± 0.004°
γ	90°
Cell volume	2836.9 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.0369
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
216491 (current)	2019-06-22	cif/ hkl/ Adding structures of 2242982, 2242983 via cif-deposit CGI script.	2242982.cif 2242982.hkl