Crystallography Open Database

Information card for entry 4038059

Preview

Coordinates	4038059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H30 Fe N O P
Calculated formula	C29 H30 Fe N O P
SMILES	[Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)P(c1c(cccc1)C)c1ccccc1)C1=N[C@H](CO1)C(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Stereoselective Synthesis of all Possible Phosferrox Ligand Diastereoisomers Displaying Three Elements of Chirality: Stereochemical Optimization for Asymmetric Catalysis.
Authors of publication	Arthurs, Ross A.; Hughes, David L.; Richards, Christopher John
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	8.22498 ± 0.00012 Å
b	8.22498 ± 0.00012 Å
c	36.194 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2448.53 ± 0.07 Å³
Cell temperature	140 ± 0.6 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249372 (current)	2020-03-14	cif/ Adding structures of 4038059 via cif-deposit CGI script.	4038059.cif