Crystallography Open Database

Information card for entry 7250549

Preview

Coordinates	7250549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 F17 N2
Calculated formula	C13 H7 F17 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	30.1835 ± 0.0005 Å
b	5.5612 ± 0.0001 Å
c	10.3336 ± 0.0002 Å
α	90°
β	93.232 ± 0.002°
γ	90°
Cell volume	1731.8 ± 0.05 Å³
Cell temperature	110 ± 0.14 K
Ambient diffraction temperature	110 ± 0.14 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	0.0832
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.249
Weighted residual factors for all reflections included in the refinement	0.2506
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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.	7250549.cif