Crystallography Open Database

Information card for entry 1566316

Preview

Coordinates	1566316.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ArOH:ArFCHO
Chemical name	Phenol:Pentafluorobenzaldehyde
Formula	C13 H7 F5 O2
Calculated formula	C13 H7 F5 O2
SMILES	Fc1c(c(F)c(F)c(F)c1F)C=O.Oc1ccccc1
Title of publication	Mechanistic insights into the pressure-induced polymerization of aryl/perfluoroaryl co-crystals
Authors of publication	Gerthoffer, Margaret C.; Xu, Bohan; Wu, Sikai; Cox, Jordan; Huss, Steven; Oburn, Shalisa M.; Lopez, Steven A.; Crespi, Vincent H.; Badding, John V.; Elacqua, Elizabeth
Journal of publication	Polymer Chemistry
Year of publication	2022
Journal volume	13
Journal issue	10
Pages of publication	1359 - 1368
a	6.327 ± 0.0013 Å
b	26.441 ± 0.005 Å
c	7.0232 ± 0.0014 Å
α	90°
β	95.01 ± 0.03°
γ	90°
Cell volume	1170.4 ± 0.4 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
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	0.1479
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.188
Weighted residual factors for all reflections included in the refinement	0.2305
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
275068 (current)	2022-05-05	cif/ Updating files of 1566316, 1566317 Original log message: Adding full bibliography for 1566316--1566317.cif.	1566316.cif
272802	2022-02-05	cif/ Adding structures of 1566316, 1566317 via cif-deposit CGI script.	1566316.cif