Crystallography Open Database

Information card for entry 4085823

Preview

Coordinates	4085823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 Fe N2 O P
Calculated formula	C30 H27 Fe N2 O P
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CNC(=O)Nc1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)P(c1ccccc1)c1ccccc1
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	8.7368 ± 0.0003 Å
b	13.4194 ± 0.0004 Å
c	42.4097 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4972.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
140185 (current)	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.	4085823.cif
136841	2015-05-18	cif/ Adding structures of 4085821, 4085822, 4085823, 4085824, 4085825, 4085826, 4085827, 4085828 via cif-deposit CGI script.	4085823.cif