Crystallography Open Database

Information card for entry 2242983

Preview

Coordinates	2242983.cif
Structure factors	2242983.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bromidotricarbonyl[diphenyl(pyridin-2-yl)phosphane-κ<i>P</i>](piperidine-κ<i>N</i>)rhenium(I)
Formula	C25 H25 Br N2 O3 P Re
Calculated formula	C25 H25 Br N2 O3 P Re
SMILES	[Re](Br)([P](c1ncccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])[NH]1CCCCC1
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	9.1384 ± 0.0017 Å
b	9.8348 ± 0.0018 Å
c	15.671 ± 0.003 Å
α	82.956 ± 0.002°
β	82.047 ± 0.002°
γ	69.765 ± 0.002°
Cell volume	1304.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	2242983.cif 2242983.hkl