Crystallography Open Database

Information card for entry 7061245

Preview

Coordinates	7061245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H11 F4 N O2
Calculated formula	C19 H11 F4 N O2
SMILES	Fc1c(c(F)c(F)c(c1F)C#N)C#Cc1ccc(OC2COCC2)cc1
Title of publication	Fluorinated tolane-based fluorophores bearing a branched flexible unit with aggregation-induced emission enhancement characteristics
Authors of publication	Yamada, Shigeyuki; Sato, Masaya; Uto, Eiji; Kataoka, Mitsuki; Morita, Masato; Konno, Tsutomu
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	7
Pages of publication	3392 - 3400
a	6.1206 ± 0.0003 Å
b	22.0913 ± 0.001 Å
c	11.8054 ± 0.0006 Å
α	90°
β	97.582 ± 0.005°
γ	90°
Cell volume	1582.28 ± 0.13 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation probe	x-ray
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
273399 (current)	2022-03-05	cif/ Updating files of 7061242, 7061243, 7061244, 7061245 Original log message: Adding full bibliography for 7061242--7061245.cif.	7061245.cif
272235	2022-01-26	cif/ Adding structures of 7061242, 7061243, 7061244, 7061245 via cif-deposit CGI script.	7061245.cif