Crystallography Open Database

Information card for entry 4514051

Preview

Coordinates	4514051.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H30 F5 N2 P
Calculated formula	C44 F5 N2 P
SMILES	P(c1ccc2ccccc2c1c1n(Cc2c(F)c(F)c(F)c(F)c2F)c(c(n1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Incorporation of Axial Chirality into Phosphino-Imidazoline Ligands for Enantioselective Catalysis
Authors of publication	Paioti, Paulo H. S.; Abboud, Khalil A.; Aponick, Aaron
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	3
Pages of publication	2133
a	12.37 ± 0.0004 Å
b	45.6483 ± 0.0014 Å
c	12.6634 ± 0.0004 Å
α	90°
β	97.6938 ± 0.0009°
γ	90°
Cell volume	7086.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
256620 (current)	2020-09-22	cif/4 Fixing some Z values and formulae	4514051.cif
192844	2017-03-03	cif/ Adding structures of 4514051 via cif-deposit CGI script.	4514051.cif