Crystallography Open Database

Information card for entry 1561585

Preview

Coordinates	1561585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16
Calculated formula	C19 H16
SMILES	c12c3c(ccc1ccc(c2c1c(cccc31)C)C)C
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	5.0524 ± 0.0004 Å
b	15.7417 ± 0.0011 Å
c	15.791 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1255.91 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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
265911 (current)	2021-06-05	cif/ Updating files of 1561583, 1561584, 1561585, 1561586, 1561587 Original log message: Adding full bibliography for 1561583--1561587.cif.	1561585.cif
263991	2021-04-09	cif/ Adding structures of 1561583, 1561584, 1561585, 1561586, 1561587 via cif-deposit CGI script.	1561585.cif