Crystallography Open Database

Information card for entry 4132200

Preview

Coordinates	4132200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H68 Al2 F48 N4 O8
Calculated formula	C84 H68 Al2 F48 N4 O8
Title of publication	S = 1 Tetraazacyclophane Diradical Dication with Robust Stability: A Case of Low-Temperature One-Dimensional Antiferromagnetic Chain.
Authors of publication	Wang, Wenqing; Chen, Chao; Shu, Chan; Rajca, Suchada; Wang, Xinping; Rajca, Andrzej
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	25
Pages of publication	7820 - 7826
a	14.1081 ± 0.001 Å
b	15.6055 ± 0.0011 Å
c	21.8291 ± 0.0015 Å
α	81.4403 ± 0.0016°
β	83.4804 ± 0.0017°
γ	81.0841 ± 0.0018°
Cell volume	4674.8 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.062
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
242227 (current)	2019-11-26	cif/ Adding structures of 4132200 via cif-deposit CGI script.	4132200.cif