Crystallography Open Database

Information card for entry 4085298

Preview

Coordinates	4085298.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bromo((4-nitrophenyl)butadiynyl)bis(triphenylphosphine)palladium
Formula	C46 H34 Br N O2 P2 Pd
Calculated formula	C46 H34 Br N O2 P2 Pd
Title of publication	Palladium End-Capped Polyynes via Oxidative Addition of 1-Haloalkynes to Pd(PPh3)4
Authors of publication	Gulia, Nurbey; Pigulski, Bartłomiej; Szafert, Sławomir
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	4
Pages of publication	673
a	9.281 ± 0.003 Å
b	35.018 ± 0.012 Å
c	12.2 ± 0.004 Å
α	90°
β	108.02 ± 0.03°
γ	90°
Cell volume	3771 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1265
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	0.813
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178741 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/52.	4085298.cif
132968	2015-03-04	cif/ Updating files of 4085296, 4085297, 4085298, 4085299, 4085300 Original log message: Adding full bibliography for 4085296--4085300.cif.	4085298.cif
129947	2015-01-17	cif/ Adding structures of 4085296, 4085297, 4085298, 4085299, 4085300 via cif-deposit CGI script.	4085298.cif