Crystallography Open Database

Information card for entry 1551496

Preview

Coordinates	1551496.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Pcorrole
Formula	C45 H29 Cl3 F3 N4 O3 P S
Calculated formula	C45 H29 Cl3 F3 N4 O3 P S
SMILES	C(F)(F)(F)S(=O)(=O)[O-].C(Cl)(Cl)Cl.c12ccc3C(=c4ccc5=C(c6ccc7c8ccc(C=1c1ccccc1)n8P(c1ccccc1)([n+]23)(n45)n67)c1ccccc1)c1ccccc1
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	11.5292 ± 0.0008 Å
b	12.5645 ± 0.0009 Å
c	14.1583 ± 0.001 Å
α	78.035 ± 0.001°
β	85.101 ± 0.002°
γ	85.372 ± 0.001°
Cell volume	1994.9 ± 0.2 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300101 (current)	2025-06-17	cif/1: Fixing Z values and formulae	1551496.cif
216087	2019-06-19	cif/ Adding structures of 1551496, 1551497 via cif-deposit CGI script.	1551496.cif