Crystallography Open Database

Information card for entry 1549454

Preview

Coordinates	1549454.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	A-8
Formula	C70 H82 F10 N2 O4
Calculated formula	C70 H82 F10 N2 O4
SMILES	Fc1c(F)c(F)c(F)c(F)c1COC(=O)c1cc(c(cc1C#Cc1ccc(N(CCCCCCCC)CCCCCCCC)cc1)C(=O)OCc1c(F)c(F)c(F)c(F)c1F)C#Cc1ccc(N(CCCCCCCC)CCCCCCCC)cc1
Title of publication	Reversible mechanofluorochromism of aniline-terminated phenylene ethynylenes.
Authors of publication	Sharber, Seth A.; Shih, Kuo-Chih; Mann, Arielle; Frausto, Fanny; Haas, Terry E.; Nieh, Mu-Ping; Thomas, Samuel W.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	24
Pages of publication	5415 - 5426
a	22.741 Å
b	7.648 Å
c	35.273 Å
α	90°
β	96.81°
γ	90°
Cell volume	6091.51 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1071
Residual factor for significantly intense reflections	0.0901
Weighted residual factors for significantly intense reflections	0.1722
Weighted residual factors for all reflections included in the refinement	0.1794
Goodness-of-fit parameter for all reflections included in the refinement	1.159
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228629 (current)	2019-11-17	cif/ Updating files of 1549452, 1549453, 1549454, 1549455 Original log message: Adding full bibliography for 1549452--1549455.cif.	1549454.cif
207952	2018-05-24	cif/ Adding structures of 1549452, 1549453, 1549454, 1549455 via cif-deposit CGI script.	1549454.cif