Crystallography Open Database

Information card for entry 4134719

Preview

Coordinates	4134719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 O3 P
Calculated formula	C18 H15 O3 P
Title of publication	Polyamorphism Mirrors Polymorphism in the Liquid-Liquid Transition of a Molecular Liquid.
Authors of publication	Walton, Finlay; Bolling, John; Farrell, Andrew; MacEwen, Jamie; Syme, Christopher D.; Jiménez, Mario González; Senn, Hans M.; Wilson, Claire; Cinque, Gianfelice; Wynne, Klaas
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	16
Pages of publication	7591 - 7597
a	17.4434 ± 0.0012 Å
b	5.892 ± 0.0003 Å
c	14.9985 ± 0.001 Å
α	90°
β	97.462 ± 0.003°
γ	90°
Cell volume	1528.44 ± 0.17 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
251464 (current)	2020-05-04	cif/ Updating files of 4134719 Original log message: Adding full bibliography for 4134719.cif.	4134719.cif
250793	2020-04-16	cif/ Adding structures of 4134719 via cif-deposit CGI script.	4134719.cif