Crystallography Open Database

Information card for entry 1561587

Preview

Coordinates	1561587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20
Calculated formula	C21 H20
SMILES	c12c3c(ccc1ccc(c2c1c(ccc(c31)CC)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	9.8601 ± 0.0004 Å
b	9.0281 ± 0.0004 Å
c	16.8983 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1504.25 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	1561587.cif
263991	2021-04-09	cif/ Adding structures of 1561583, 1561584, 1561585, 1561586, 1561587 via cif-deposit CGI script.	1561587.cif