Crystallography Open Database

Information card for entry 1566975

Preview

Coordinates	1566975.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4,11-Difluoro-quinacridone (Structural model B) Structure refined by fit to the pair-distribution function
Chemical name	4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione
Formula	C20 H10 F2 N2 O2
Calculated formula	C20 H10 F2 N2 O2
SMILES	c1c2c(Nc3c(C2=O)cccc3F)cc2c1Nc1c(C2=O)cccc1F
Title of publication	Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D
Authors of publication	Schlesinger, Carina; Fitterer, Arnd; Buchsbaum, Christian; Habermehl, Stefan; Chierotti, Michele R.; Nervi, Carlo; Schmidt, Martin U.
Journal of publication	IUCrJ
Year of publication	2022
Journal volume	9
Journal issue	4
a	14.166 ± 0.017 Å
b	3.758 ± 0.003 Å
c	13.762 ± 0.014 Å
α	90°
β	103.09 ± 0.15°
γ	90°
Cell volume	713.6 ± 1.3 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/c 1
Hall space group symbol	-P 2ybc
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.1631 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287932 (current)	2023-12-01	cif/ Removed the '_space_group' data item from multiple entries since it is not defined in the official IUCr dictionaries and the same information is already expressed using different data items.	1566975.cif
275431	2022-05-14	cif/ Adding structures of 1566971, 1566972, 1566973, 1566974, 1566975 via cif-deposit CGI script.	1566975.cif