Crystallography Open Database

Information card for entry 1574494

Preview

Coordinates	1574494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H31 Cl4 N4 P3 Se
Calculated formula	C20 H31 Cl4 N4 P3 Se
SMILES	C1(C(CC(C)(C)[N+]=1c1c(cccc1C(C)C)C(C)C)(C)C)P1(=NP(Cl)(Cl)=NP(Cl)(Cl)=N1)[Se-]
Title of publication	Multi-site reduction of hexachlorophosphazene to low-valent PN heterocycles and extension to the reduction of poly-chlorophosphazene
Authors of publication	LaPierre, Etienne A.; Suvinen, Roope A.; Patrick, Brian O.; Tuononen, Heikki M.; Manners, Ian
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	22
Pages of publication	9820 - 9832
a	12.298 ± 0.003 Å
b	14.467 ± 0.004 Å
c	15.947 ± 0.004 Å
α	90°
β	101.842 ± 0.003°
γ	90°
Cell volume	2776.8 ± 1.2 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	0.0445
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
300551 (current)	2025-07-06	cif/ Updating files of 1574493, 1574494, 1574495, 1574496, 1574497, 1574498, 1574499, 1574500, 1574501 Original log message: Adding full bibliography for 1574493--1574501.cif.	1574494.cif
299387	2025-04-25	cif/ Adding structures of 1574493, 1574494, 1574495, 1574496, 1574497, 1574498, 1574499, 1574500, 1574501 via cif-deposit CGI script.	1574494.cif