Crystallography Open Database

Information card for entry 1544139

Preview

Coordinates	1544139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 B F4 N S
Calculated formula	C14 H13 B F4 N S
SMILES	S1c2ccccc2N(c2ccccc12)CC.[B](F)(F)(F)[F-]
Title of publication	High current density, long duration cycling of soluble organic active species for non-aqueous redox flow batteries
Authors of publication	Milshtein, Jarrod D.; Kaur, Aman Preet; Casselman, Matthew D.; Kowalski, Jeffrey A.; Modekrutti, Subrahmanyam; Zhang, Peter L.; Harsha Attanayake, N.; Elliott, Corrine F.; Parkin, Sean R.; Risko, Chad; Brushett, Fikile R.; Odom, Susan A.
Journal of publication	Energy Environ. Sci.
Year of publication	2016
Journal volume	9
Journal issue	11
Pages of publication	3531
a	7.1696 ± 0.0001 Å
b	17.3429 ± 0.0004 Å
c	11.1994 ± 0.0002 Å
α	90°
β	106.232 ± 0.001°
γ	90°
Cell volume	1337.04 ± 0.04 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	6
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	0.0542
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.1731
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188249 (current)	2016-11-08	cif/ Updating files of 1544139, 1544140, 1544141, 1544142 Original log message: Adding full bibliography for 1544139--1544142.cif.	1544139.cif
186589	2016-09-16	cif/ Adding structures of 1544139, 1544140, 1544141, 1544142 via cif-deposit CGI script.	1544139.cif