Crystallography Open Database

Information card for entry 4038060

Preview

Coordinates	4038060.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(c1ccccc1)c1c(cccc1)C)C1=N[C@@H](C(C)C)CO1)[cH]1[cH]5[cH]6[cH]7[cH]81
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	9.2848 ± 0.0001 Å
b	10.9249 ± 0.0002 Å
c	23.5739 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2391.23 ± 0.07 Å³
Cell temperature	140 ± 0.5 K
Ambient diffraction temperature	140 ± 0.5 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
249373 (current)	2020-03-14	cif/ Adding structures of 4038060 via cif-deposit CGI script.	4038060.cif