Crystallography Open Database

Information card for entry 4088981

Preview

Coordinates	4088981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Fe N O4 P
Calculated formula	C31 H28 Fe N O4 P
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[NH3+])[c]1([cH]5[cH]6[cH]7[cH]81)P(c1ccccc1)c1ccccc1.OC(=O)c1c(C(=O)[O-])cccc1
Title of publication	Synthesis of a Polar Phosphinoferrocene Amidosulfonate Ligand and Its Application in Pd-Catalyzed Cross-Coupling Reactions of Aromatic Boronic Acids and Acyl Chlorides in an Aqueous Medium
Authors of publication	Škoch, Karel; Císařová, Ivana; Štěpnička, Petr
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	19
Pages of publication	3378
a	9.9841 ± 0.0002 Å
b	11.0287 ± 0.0002 Å
c	13.6068 ± 0.0003 Å
α	81.4675 ± 0.0007°
β	75.3722 ± 0.0007°
γ	64.057 ± 0.0007°
Cell volume	1302.38 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
288246 (current)	2023-12-12	Removed the misspelt '_space_group_name_h-m' data name since the same space group information is already provided using proper data names.	4088981.cif
237908	2019-11-24	cif/ Adding structures of 4088981, 4088982 via cif-deposit CGI script.	4088981.cif