Crystallography Open Database

Information card for entry 1551497

Preview

Coordinates	1551497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H11 B F41 N4 P
Calculated formula	C69 H11 B F41 N4 P
SMILES	P123(n4c5=C(c6[n]3c(=C(c3n2c(c2n1c(C(=c4cc5)c1c(F)c(F)c(F)c(F)c1F)cc2)cc3)c1c(F)c(F)c(F)c(F)c1F)cc6)c1c(F)c(F)c(F)c(F)c1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1c(F)c(F)c(F)c(F)c1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Tetragonal Phosphorus(V) Cations As Tunable and Robust Catalytic Lewis Acids
Authors of publication	Gilhula, James Connor; Radosevich, Alexander
Journal of publication	Chemical Science
Year of publication	2019
a	23.0082 ± 0.0011 Å
b	18.241 ± 0.0009 Å
c	18.4271 ± 0.0009 Å
α	90°
β	127.241 ± 0.002°
γ	90°
Cell volume	6156.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
216087 (current)	2019-06-19	cif/ Adding structures of 1551496, 1551497 via cif-deposit CGI script.	1551497.cif