Crystallography Open Database

Information card for entry 4003439

Preview

Coordinates	4003439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H28 N3
Calculated formula	C39 H28 N3
SMILES	N1(N=C([N]c2c1cc(C(=C(c1ccccc1)c1ccccc1)c1ccccc1)cc2)c1ccccc1)c1ccccc1
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	9.7865 ± 0.0003 Å
b	9.3003 ± 0.0003 Å
c	16.1043 ± 0.0004 Å
α	90°
β	96.748 ± 0.003°
γ	90°
Cell volume	1455.62 ± 0.07 Å³
Cell temperature	292.5 ± 0.4 K
Ambient diffraction temperature	292.5 ± 0.4 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4003439.cif
245089	2019-12-14	cif/ Adding structures of 4003439 via cif-deposit CGI script.	4003439.cif