Crystallography Open Database

Information card for entry 4127943

Preview

Coordinates	4127943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H83 F18 N7 O12 P3
Calculated formula	C86 H83 F18 N7 O12 P3
Title of publication	Stabilizing the Naphthalenediimide Radical within a Tetracationic Cyclophane.
Authors of publication	Jiao, Tianyu; Cai, Kang; Nelson, Jordan N.; Jiao, Yang; Qiu, Yunyan; Wu, Guangcheng; Zhou, Jiawang; Cheng, Chuyang; Shen, Dengke; Feng, Yuanning; Liu, Zhichang; Wasielewski, Michael R.; Stoddart, J. Fraser; Li, Hao
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	42
Pages of publication	16915 - 16922
a	17.547 ± 0.0013 Å
b	27.825 ± 0.003 Å
c	18.3914 ± 0.0014 Å
α	90°
β	101.895 ± 0.006°
γ	90°
Cell volume	8786.7 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1952
Residual factor for significantly intense reflections	0.1616
Weighted residual factors for significantly intense reflections	0.3917
Weighted residual factors for all reflections included in the refinement	0.4184
Goodness-of-fit parameter for all reflections included in the refinement	1.475
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
221101 (current)	2019-11-02	cif/ Adding structures of 4127943 via cif-deposit CGI script.	4127943.cif