Crystallography Open Database

Information card for entry 4125471

Preview

Coordinates	4125471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N O
Calculated formula	C20 H18 N O
SMILES	N1(C=C[C](C(=O)c2ccccc2)C=C1)c1c(cccc1C)C
Title of publication	Physical Organic Approach to Persistent, Cyclable, Low-Potential Electrolytes for Flow Battery Applications.
Authors of publication	Sevov, Christo S.; Hickey, David P.; Cook, Monique E.; Robinson, Sophia G.; Barnett, Shoshanna; Minteer, Shelley D.; Sigman, Matthew S.; Sanford, Melanie S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	8
Pages of publication	2924 - 2927
a	13.96917 ± 0.0001 Å
b	7.51073 ± 0.00005 Å
c	14.95331 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1568.88 ± 0.019 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
193477 (current)	2017-03-04	cif/ Updating files of 4125471 Original log message: Adding full bibliography for 4125471.cif.	4125471.cif
192539	2017-03-01	cif/ Adding structures of 4125471 via cif-deposit CGI script.	4125471.cif