Crystallography Open Database

Information card for entry 1549453

Preview

Coordinates	1549453.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	A-2
Formula	C46 H34 F10 N2 O4
Calculated formula	C46 H34 F10 N2 O4
SMILES	Fc1c(COC(=O)c2cc(c(cc2C#Cc2ccc(N(CC)CC)cc2)C(=O)OCc2c(F)c(F)c(F)c(F)c2F)C#Cc2ccc(N(CC)CC)cc2)c(F)c(F)c(F)c1F
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	7.6139 ± 0.0006 Å
b	10.1143 ± 0.0008 Å
c	12.847 ± 0.001 Å
α	95.814 ± 0.002°
β	92.348 ± 0.002°
γ	93.463 ± 0.002°
Cell volume	981.35 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
228629 (current)	2019-11-17	cif/ Updating files of 1549452, 1549453, 1549454, 1549455 Original log message: Adding full bibliography for 1549452--1549455.cif.	1549453.cif
207952	2018-05-24	cif/ Adding structures of 1549452, 1549453, 1549454, 1549455 via cif-deposit CGI script.	1549453.cif