Crystallography Open Database

Information card for entry 4085828

Preview

Coordinates	4085828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 F3 N O
Calculated formula	C8 H6 F3 N O
SMILES	FC(F)(F)c1ccc(C(=O)N)cc1
Title of publication	Phosphinoferrocene Ureas: Synthesis, Structural Characterization, and Catalytic Use in Palladium-Catalyzed Cyanation of Aryl Bromides
Authors of publication	Škoch, Karel; Císařová, Ivana; Štěpnička, Petr
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	10
Pages of publication	1942
a	5.008 ± 0.002 Å
b	7.133 ± 0.003 Å
c	11.538 ± 0.004 Å
α	99.455 ± 0.013°
β	99.158 ± 0.014°
γ	101.021 ± 0.014°
Cell volume	391.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1191
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.169
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
204142 (current)	2017-12-10	cif/4/ Updating space group information in entries 4002697, 4029833, 4032889, 4032993, 4033074, 4079684, 4084156, 4084158, 4084161, 4084162, 4084163, 4085827, 4085828, 4085887, 4087264.	4085828.cif
140185	2015-07-05	cif/ Updating files of 4085821, 4085822, 4085823, 4085824, 4085825, 4085826, 4085827, 4085828 Original log message: Adding full bibliography for 4085821--4085828.cif.	4085828.cif
136841	2015-05-18	cif/ Adding structures of 4085821, 4085822, 4085823, 4085824, 4085825, 4085826, 4085827, 4085828 via cif-deposit CGI script.	4085828.cif