Crystallography Open Database

Information card for entry 4132199

Preview

Coordinates	4132199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H68 Al2 F48 N4 O8
Calculated formula	C83.9936 H67.9952 Al2 F47.9904 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	14.0173 ± 0.0015 Å
b	15.6044 ± 0.0015 Å
c	21.793 ± 0.002 Å
α	81.23 ± 0.002°
β	83.509 ± 0.002°
γ	81.202 ± 0.002°
Cell volume	4636 ± 0.8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0902
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
242225 (current)	2019-11-26	cif/ Adding structures of 4132199 via cif-deposit CGI script.	4132199.cif