Crystallography Open Database

Information card for entry 7061212

Preview

Coordinates	7061212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H7 F4 I O
Calculated formula	C15 H7 F4 I O
SMILES	Ic1c(F)c(F)c(c(F)c1F)C#Cc1ccc(OC)cc1
Title of publication	Halogen atom effect of fluorinated tolanes on their luminescence characteristics
Authors of publication	Morita, Masato; Yamada, Shigeyuki; Konno, Tsutomu
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	10
Pages of publication	4562 - 4569
a	16.2038 ± 0.0006 Å
b	6.1025 ± 0.0002 Å
c	28.4996 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2818.15 ± 0.17 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
275002 (current)	2022-05-05	cif/ Updating files of 7061211, 7061212, 7061213 Original log message: Adding full bibliography for 7061211--7061213.cif.	7061212.cif
272175	2022-01-21	cif/ Adding structures of 7061211, 7061212, 7061213 via cif-deposit CGI script.	7061212.cif