Crystallography Open Database

Information card for entry 1554208

Preview

Coordinates	1554208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 N2 O4
Calculated formula	C40 H38 N2 O4
SMILES	n1(c(c2ccc(cc2)C(=O)OC)cc2c1cc(n2c1ccc(cc1)C(C)C)c1ccc(cc1)C(=O)OC)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	5.6456 ± 0.0011 Å
b	12.856 ± 0.003 Å
c	22.586 ± 0.005 Å
α	90°
β	96.79 ± 0.03°
γ	90°
Cell volume	1627.8 ± 0.6 Å³
Cell temperature	153.15 K
Ambient diffraction temperature	153.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1345
Residual factor for significantly intense reflections	0.1004
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1586
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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.	1554208.cif