Crystallography Open Database

Information card for entry 1573079

Preview

Coordinates	1573079.cif
Original IUCr paper	HTML

Structure parameters

Common name	Tris(4-chlorophenyl) phosphate
Chemical name	Tris(4-chlorophenyl) phosphate
Formula	C18 H12 Cl3 O4 P
Calculated formula	C18 H12 Cl3 O4 P
SMILES	Clc1ccc(OP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1
Title of publication	Tris(4-chlorophenyl) phosphate
Authors of publication	Birch, Joshua; Hosten, Eric Cyriel; Betz, Richard
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	11
Pages of publication	x241061
a	7.5771 ± 0.0005 Å
b	21.128 ± 0.0014 Å
c	11.2665 ± 0.0007 Å
α	90°
β	95.835 ± 0.002°
γ	90°
Cell volume	1794.3 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1573079.cif
295859	2024-11-09	cif/ Adding structures of 1573079 via cif-deposit CGI script.	1573079.cif