Crystallography Open Database

Information card for entry 4003440

Preview

Coordinates	4003440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H28 N3
Calculated formula	C39 H28 N3
SMILES	N1(N=C([N]c2c1cccc2)c1ccccc1)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
Title of publication	Observation of a Solid-State-Induced Thermally Populated Spin-Triplet State in Radical Regioisomers
Authors of publication	Hu, Xiaoguang; Chen, Hanjiao; Zhao, Lei; Miao, Maosheng; Zheng, Yonghao
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	24
Pages of publication	10256
a	9.6751 ± 0.0003 Å
b	19.2046 ± 0.0007 Å
c	15.8341 ± 0.0005 Å
α	90°
β	92.7 ± 0.003°
γ	90°
Cell volume	2938.81 ± 0.17 Å³
Cell temperature	296.3 ± 0.9 K
Ambient diffraction temperature	296.3 ± 0.9 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	0.061
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246544 (current)	2020-01-04	cif/ Updating files of 4003436, 4003437, 4003438, 4003439, 4003440 Original log message: Adding full bibliography for 4003436--4003440.cif.	4003440.cif
245090	2019-12-14	cif/ Adding structures of 4003440 via cif-deposit CGI script.	4003440.cif