Crystallography Open Database

Information card for entry 4127942

Preview

Coordinates	4127942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H70 F24 N9 O6 P4
Calculated formula	C71 H70 F24 N9 O6 P4
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	11.3842 ± 0.0006 Å
b	18.1455 ± 0.001 Å
c	20.4946 ± 0.0011 Å
α	112.76 ± 0.005°
β	91.764 ± 0.004°
γ	102.586 ± 0.005°
Cell volume	3778.9 ± 0.4 Å³
Cell temperature	181.8 K
Ambient diffraction temperature	181.8 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1701
Residual factor for significantly intense reflections	0.1216
Weighted residual factors for significantly intense reflections	0.3338
Weighted residual factors for all reflections included in the refinement	0.3884
Goodness-of-fit parameter for all reflections included in the refinement	1.284
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
221100 (current)	2019-11-02	cif/ Adding structures of 4127942 via cif-deposit CGI script.	4127942.cif