Crystallography Open Database

Information card for entry 1554206

Preview

Coordinates	1554206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 N2
Calculated formula	C36 H34 N2
SMILES	c1ccccc1c1n(c2ccc(C(C)C)cc2)c2c(c1)n(c(c1ccccc1)c2)c1ccc(cc1)C(C)C
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	6.0988 ± 0.0012 Å
b	11.519 ± 0.002 Å
c	11.831 ± 0.002 Å
α	116.842 ± 0.005°
β	104.607 ± 0.006°
γ	91.839 ± 0.006°
Cell volume	707.3 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.096
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1401
Weighted residual factors for all reflections included in the refinement	0.1672
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
237017 (current)	2019-11-24	cif/ Adding structures of 1554201, 1554202, 1554203, 1554204, 1554205, 1554206, 1554207, 1554208, 1554209 via cif-deposit CGI script.	1554206.cif