Crystallography Open Database

Information card for entry 4027502

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Structure parameters

Formula	C18 H18 F6 Fe N O P
Calculated formula	C18 H18 F6 Fe N O P
SMILES	[Fe]12345678([c]9(C%10=N[C@H](CO%10)C(C)C)[cH]1[cH]2[cH]3[c]49P(C(F)(F)F)C(F)(F)F)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Bis(perfluoroalkyl) Phosphino-Oxazoline: A Modular, Stable, Strongly π-Accepting Ligand for Asymmetric Catalysis
Authors of publication	Zongjian Hu; Yuguang Li; Kai Liu; Qilong Shen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7957 - 7967
a	7.723 ± 0.006 Å
b	14.057 ± 0.011 Å
c	9.372 ± 0.007 Å
α	90°
β	100.703 ± 0.013°
γ	90°
Cell volume	999.7 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027502.cif
178454	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027502.cif
81584	2013-04-15	cif/ Adding structures of 4027502 via cif-deposit CGI script.	4027502.cif