Crystallography Open Database

Information card for entry 7125876

Preview

Coordinates	7125876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H78 N6 O4
Calculated formula	C46 H78 N6 O4
Title of publication	Desymmetrized hexasubstituted [3]radialene anions as aqueous organic catholytes for redox flow batteries.
Authors of publication	Turner, Nicholas A.; Freeman, Matthew B.; Pratt, Harry D.; Crockett, Austin E.; Jones, Daniel S.; Anstey, Mitchell R.; Anderson, Travis M.; Bejger, Christopher M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	18
Pages of publication	2739 - 2742
a	19.7559 ± 0.0003 Å
b	12.4952 ± 0.0002 Å
c	38.3843 ± 0.0008 Å
α	90°
β	93.145 ± 0.002°
γ	90°
Cell volume	9461 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1204
Residual factor for significantly intense reflections	0.0942
Weighted residual factors for significantly intense reflections	0.2573
Weighted residual factors for all reflections included in the refinement	0.2878
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
248850 (current)	2020-03-05	cif/ Updating files of 7125875, 7125876 Original log message: Adding full bibliography for 7125875--7125876.cif.	7125876.cif
247357	2020-01-30	cif/ Adding structures of 7125875, 7125876 via cif-deposit CGI script.	7125876.cif