Crystallography Open Database

Information card for entry 7061213

Preview

Coordinates	7061213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H7 Br F4 O
Calculated formula	C15 H7 Br F4 O
SMILES	Brc1c(F)c(F)c(C#Cc2ccc(OC)cc2)c(F)c1F
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	7.581 ± 0.0005 Å
b	28.9757 ± 0.0012 Å
c	6.4309 ± 0.0004 Å
α	90°
β	100.322 ± 0.007°
γ	90°
Cell volume	1389.78 ± 0.14 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.1014
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	7061213.cif
272175	2022-01-21	cif/ Adding structures of 7061211, 7061212, 7061213 via cif-deposit CGI script.	7061213.cif