Crystallography Open Database

Information card for entry 7129481

Preview

Coordinates	7129481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H56 N2
Calculated formula	C58 H56 N2
SMILES	n1c(cc(c2cc(ccc2)c2cc(ccc2)c2cc(nc(c2)c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	The <i>cis</i>/<i>trans</i> conformation approach for tuning the magnetic coupling in a diradical: isolation of pure pyridine-based diradical dianions.
Authors of publication	Sun, Qiang; Liu, Min; Ruan, Huapeng; Chen, Chao; Zhao, Yue; Tan, Gengwen; Wang, Xinping
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	58
Journal issue	11
Pages of publication	1708 - 1711
a	16.6713 ± 0.0008 Å
b	16.2931 ± 0.0006 Å
c	20.9884 ± 0.0008 Å
α	90°
β	105.296 ± 0.001°
γ	90°
Cell volume	5499.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1653
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272556 (current)	2022-02-04	cif/ Updating files of 7129481, 7129482, 7129483 Original log message: Adding full bibliography for 7129481--7129483.cif.	7129481.cif
271651	2021-12-31	cif/ Adding structures of 7129481, 7129482, 7129483 via cif-deposit CGI script.	7129481.cif