Crystallography Open Database

Information card for entry 1550809

Preview

Coordinates	1550809.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	mPhCzN
Chemical name	3-(9H-carbazol-9-yl)benzonitrile
Formula	C19 H12 N2
Calculated formula	C19 H12 N2
SMILES	n1(c2ccccc2c2ccccc12)c1cccc(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	10.231 ± 0.003 Å
b	16.032 ± 0.004 Å
c	8.461 ± 0.002 Å
α	90°
β	93.9 ± 0.006°
γ	90°
Cell volume	1384.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 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	0.0996
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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.	1550809.cif
214403	2019-03-28	cif/ Adding structures of 1550807, 1550808, 1550809, 1550810, 1550811 via cif-deposit CGI script.	1550809.cif