Crystallography Open Database

Information card for entry 1550808

Preview

Coordinates	1550808.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DCNPhCz
Chemical name	5-(9H-carbazol-9-yl)isophthalonitrile
Formula	C20 H11 N3
Calculated formula	C20 H11 N3
SMILES	N#Cc1cc(n2c3c(c4ccccc24)cccc3)cc(C#N)c1
Title of publication	Invoking ultralong room temperature phosphorescence of purely organic compounds through H-aggregation engineering
Authors of publication	Yuan, Jie; Wang, Shuang; Ji, Yu; Chen, Runfeng; Zhu, Qi; Wang, Yongrong; Zheng, Chao; Tao, Ye; Fan, Quli; Huang, Wei
Journal of publication	Materials Horizons
Year of publication	2019
Journal volume	6
Journal issue	6
Pages of publication	1259
a	16.718 ± 0.004 Å
b	4.726 ± 0.001 Å
c	19.164 ± 0.004 Å
α	90°
β	95.969 ± 0.007°
γ	90°
Cell volume	1505.9 ± 0.6 Å³
Cell temperature	287 ± 2 K
Ambient diffraction temperature	287.12 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1982
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
225363 (current)	2019-11-08	cif/ Updating files of 1550807, 1550808, 1550809, 1550810, 1550811 Original log message: Adding full bibliography for 1550807--1550811.cif.	1550808.cif
214403	2019-03-28	cif/ Adding structures of 1550807, 1550808, 1550809, 1550810, 1550811 via cif-deposit CGI script.	1550808.cif