Crystallography Open Database

Information card for entry 7061211

Preview

Coordinates	7061211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H7 Cl F4 O
Calculated formula	C15 H7 Cl F4 O
SMILES	Clc1c(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	6.2618 ± 0.0003 Å
b	7.4426 ± 0.0003 Å
c	29.3159 ± 0.001 Å
α	90.733 ± 0.003°
β	92.011 ± 0.003°
γ	97.051 ± 0.004°
Cell volume	1354.87 ± 0.1 Å³
Cell temperature	299 K
Ambient diffraction temperature	299 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	0.0998
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.2179
Weighted residual factors for all reflections included in the refinement	0.2402
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	7061211.cif
272175	2022-01-21	cif/ Adding structures of 7061211, 7061212, 7061213 via cif-deposit CGI script.	7061211.cif