Crystallography Open Database

Information card for entry 1561583

Preview

Coordinates	1561583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H28 N4
Calculated formula	C52 H28 N4
Title of publication	"Broken-hearted" carbon bowl <i>via</i> electron shuttle reaction: energetics and electron coupling.
Authors of publication	Leith, Gabrielle A.; Rice, Allison M.; Yarbrough, Brandon J.; Kittikhunnatham, Preecha; Mathur, Abhijai; Morris, Nicholas A.; Francis, Megan J.; Berseneva, Anna A.; Dhull, Poonam; Adams, Richard D.; Bobo, M. Victoria; Vannucci, Aaron A.; Smith, Mark D.; Garashchuk, Sophya; Shustova, Natalia B.
Journal of publication	Chemical science
Year of publication	2021
Journal volume	12
Journal issue	19
Pages of publication	6600 - 6606
a	10.5126 ± 0.0012 Å
b	13.2993 ± 0.0015 Å
c	13.3298 ± 0.0015 Å
α	88.442 ± 0.003°
β	84.692 ± 0.003°
γ	69.641 ± 0.003°
Cell volume	1739.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1261
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1637
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
265911 (current)	2021-06-05	cif/ Updating files of 1561583, 1561584, 1561585, 1561586, 1561587 Original log message: Adding full bibliography for 1561583--1561587.cif.	1561583.cif
263991	2021-04-09	cif/ Adding structures of 1561583, 1561584, 1561585, 1561586, 1561587 via cif-deposit CGI script.	1561583.cif