Crystallography Open Database

Information card for entry 1508535

Preview

Coordinates	1508535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H52 O4
Calculated formula	C42 H52 O4
SMILES	O(CCCC)c1ccc(cc1)C(=C(c1ccc(OCCCC)cc1)\c1ccc(OCCCC)cc1)\c1ccc(OCCCC)cc1
Title of publication	Reversible Switching Emissions of Tetraphenylethene Derivatives among Multiple Colors with Solvent Vapor, Mechanical, and Thermal Stimuli
Authors of publication	Luo, Xiaoliang; Zhao, Weijun; Shi, Junqing; Li, Cuihong; Liu, Zhengping; Bo, Zhishan; Dong, Yong Qiang; Tang, Ben Zhong
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2012
Journal volume	116
Journal issue	41
Pages of publication	21967
a	9.5229 ± 0.0009 Å
b	12.0451 ± 0.0013 Å
c	32.149 ± 0.003 Å
α	90°
β	99.557 ± 0.003°
γ	90°
Cell volume	3636.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0632
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508535.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508535.cif
72041	2013-01-21	cif/ Adding structures of 1508535 via cif-deposit CGI script.	1508535.cif