Crystallography Open Database

Information card for entry 4003060

Preview

Coordinates	4003060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H33 B F4 N O6 S
Calculated formula	C24 H33 B F4 N O6 S
SMILES	S1c2c(N(c3c1cc(OCCOCCOC)cc3)CC)ccc(OCCOCCOC)c2.[B](F)(F)(F)[F-]
Title of publication	Tailoring Two-Electron-Donating Phenothiazines To Enable High-Concentration Redox Electrolytes for Use in Nonaqueous Redox Flow Batteries
Authors of publication	Attanayake, N. Harsha; Kowalski, Jeffrey A.; Greco, Katharine V.; Casselman, Matthew D.; Milshtein, Jarrod D.; Chapman, Steven J.; Parkin, Sean R.; Brushett, Fikile R.; Odom, Susan A.
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	12
Pages of publication	4353
a	15.3654 ± 0.0011 Å
b	8.2286 ± 0.0006 Å
c	19.8784 ± 0.0016 Å
α	90°
β	98.196 ± 0.003°
γ	90°
Cell volume	2487.7 ± 0.3 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	7
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	0.0365
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
220479 (current)	2019-10-29	cif/ Adding structures of 4003060 via cif-deposit CGI script.	4003060.cif