Crystallography Open Database

Information card for entry 1554205

Preview

Coordinates	1554205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H20 N4
Calculated formula	C32 H20 N4
SMILES	c1(cc2c(n1c1ccccc1)cc(c1ccc(cc1)C#N)n2c1ccccc1)c1ccc(cc1)C#N
Title of publication	A strategy for the molecular design of aggregation-induced emission units further modified by substituents
Authors of publication	Peng, Zhe; Ji, Yingchun; Huang, Zihan; Tong, Bin; Shi, Jianbing; Dong, Yuping
Journal of publication	Materials Chemistry Frontiers
Year of publication	2018
Journal volume	2
Journal issue	6
Pages of publication	1175
a	6.0244 ± 0.0007 Å
b	9.5199 ± 0.0011 Å
c	10.6867 ± 0.0014 Å
α	97.209 ± 0.01°
β	98.46 ± 0.01°
γ	102.006 ± 0.01°
Cell volume	585.2 ± 0.13 Å³
Cell temperature	102.4 K
Ambient diffraction temperature	102.4 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237017 (current)	2019-11-24	cif/ Adding structures of 1554201, 1554202, 1554203, 1554204, 1554205, 1554206, 1554207, 1554208, 1554209 via cif-deposit CGI script.	1554205.cif