Crystallography Open Database

Information card for entry 7250548

Preview

Coordinates	7250548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H7 F13 N2
Calculated formula	C11 H7 F13 N2
Title of publication	To Mix or Not to Mix: Charge and Polarity Effects on Alkyl/Fluoroalkyl Compound Miscibility§
Authors of publication	Lai, Joshua; Gladden-Bennett, Evelyn F.; Shimizu, Karina; Elstone, Naomi; Tanner, Theo; Demé, Bruno; Whitwood, Adrian Charles; Shimizu, Seishi; Lopes, José N.C; Slattery, John M.; Bruce, Duncan W.
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2025
a	23.813 ± 0.0004 Å
b	5.4295 ± 0.0001 Å
c	11.1728 ± 0.0002 Å
α	90°
β	94.196 ± 0.002°
γ	90°
Cell volume	1440.69 ± 0.04 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 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	0.0437
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300056 (current)	2025-06-12	cif/ Adding structures of 7250548, 7250549 via cif-deposit CGI script.	7250548.cif