Crystallography Open Database

Information card for entry 1549452

Preview

Coordinates	1549452.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	A-1F0
Formula	C42 H36 N2 O4
Calculated formula	C42 H36 N2 O4
SMILES	O(C(=O)c1cc(C#Cc2ccc(N(C)C)cc2)c(cc1C#Cc1ccc(N(C)C)cc1)C(=O)OCc1ccccc1)Cc1ccccc1
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	8.8034 ± 0.0005 Å
b	9.6631 ± 0.0006 Å
c	10.5046 ± 0.0006 Å
α	102.117 ± 0.001°
β	107.299 ± 0.001°
γ	102.283 ± 0.001°
Cell volume	797.12 ± 0.08 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0609
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1549452.cif
207952	2018-05-24	cif/ Adding structures of 1549452, 1549453, 1549454, 1549455 via cif-deposit CGI script.	1549452.cif