Crystallography Open Database

Information card for entry 1549492

Preview

Coordinates	1549492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H68 Cl2 O6
Calculated formula	C76 H62 O6
SMILES	O(c1ccc(cc1)C(=C(c1ccc(c2cc3c4c(ccc5c4c(cc3)cc(c5)c3ccc(cc3)C(=C(c3ccc(OCC)cc3)c3ccc(OCC)cc3)c3ccccc3)c2)cc1)c1ccccc1)c1ccc(OCC)cc1)CC.O.O
Title of publication	Dual fluorescence of tetraphenylethylene-substituted pyrenes with aggregation-induced emission characteristics for white-light emission.
Authors of publication	Feng, Xing; Qi, Chunxuan; Feng, Hai-Tao; Zhao, Zheng; Sung, Herman H. Y.; Williams, Ian D.; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Qin, Anjun; Tang, Ben Zhong
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	25
Pages of publication	5679 - 5687
a	13.85 ± 0.003 Å
b	15.15 ± 0.003 Å
c	17.46 ± 0.003 Å
α	73.28 ± 0.03°
β	78.26 ± 0.03°
γ	77.43 ± 0.03°
Cell volume	3385.5 ± 1.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.2271
Weighted residual factors for all reflections included in the refinement	0.2456
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
228757 (current)	2019-11-17	cif/ Updating files of 1549492, 1549493 Original log message: Adding full bibliography for 1549492--1549493.cif.	1549492.cif
215051	2019-05-13	cif/1 Fixing Z values and formulae	1549492.cif
208061	2018-05-31	cif/ Adding structures of 1549492, 1549493 via cif-deposit CGI script.	1549492.cif