Crystallography Open Database

Information card for entry 1568057

Preview

Coordinates	1568057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H34 Cl2 N4 O4
Calculated formula	C50 H34 Cl2 N4 O4
Title of publication	Diazazethrene bisimide: a strongly electron-accepting π-system synthesized <i>via</i> the incorporation of both imide substituents and imine-type nitrogen atoms into zethrene.
Authors of publication	Tajima, Keita; Matsuo, Kyohei; Yamada, Hiroko; Fukui, Norihito; Shinokubo, Hiroshi
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	3
Pages of publication	635 - 642
a	8.0994 ± 0.0003 Å
b	11.7159 ± 0.0008 Å
c	21.0793 ± 0.0012 Å
α	102.21 ± 0.005°
β	97.445 ± 0.004°
γ	96.128 ± 0.004°
Cell volume	1919.86 ± 0.19 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1216
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.2193
Weighted residual factors for all reflections included in the refinement	0.2513
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
281394 (current)	2023-03-04	cif/ Updating files of 1568056, 1568057, 1568058, 1568059 Original log message: Adding full bibliography for 1568056--1568059.cif.	1568057.cif
279743	2022-12-07	cif/ Adding structures of 1568056, 1568057, 1568058, 1568059 via cif-deposit CGI script.	1568057.cif