Crystallography Open Database

Information card for entry 1571789

Preview

Coordinates	1571789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H24 Cl4
Calculated formula	C48 H24 Cl4
Title of publication	Helical polycyclic hydrocarbons with open-shell singlet ground states and ambipolar redox behaviors.
Authors of publication	Jiang, Qing; Tang, Hui; Peng, Yuchen; Hu, Zhenni; Zeng, Wangdong
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	27
Pages of publication	10519 - 10528
a	30.8986 ± 0.0017 Å
b	10.7331 ± 0.0006 Å
c	22.0999 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	7329.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.03 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1275
Residual factor for significantly intense reflections	0.1051
Weighted residual factors for significantly intense reflections	0.2838
Weighted residual factors for all reflections included in the refinement	0.309
Goodness-of-fit parameter for all reflections included in the refinement	1.182
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293762 (current)	2024-08-05	cif/ Updating files of 1571789, 1571790, 1571791, 1571792 Original log message: Adding full bibliography for 1571789--1571792.cif.	1571789.cif
292237	2024-06-07	cif/ Adding structures of 1571789, 1571790, 1571791, 1571792 via cif-deposit CGI script.	1571789.cif