Crystallography Open Database

Information card for entry 7243725

Preview

Coordinates	7243725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H8 Br4 O2
Calculated formula	C24 H8 Br4 O2
SMILES	Brc1c2c3c(C(=O)C(=C\4c5c6c(c(Br)cc5)c(Br)ccc6C4=O)/c3cc1)ccc2Br
Title of publication	Halogen bonding vs. π-stacking interactions in new bis(acenaphthylene)dione semiconductors
Authors of publication	Liu, Ying-Hsuan; Dadvand, Afshin; Titi, Hatem M.; Hamzehpoor, Ehsan; Perepichka, Dmitrii F.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	47
Pages of publication	8255 - 8259
a	31.7745 ± 0.0016 Å
b	3.8742 ± 0.0002 Å
c	15.4074 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1896.66 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0805
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271832 (current)	2022-01-06	cif/ Updating files of 7243723, 7243724, 7243725 Original log message: Adding full bibliography for 7243723--7243725.cif.	7243725.cif
269891	2021-10-12	cif/ Adding structures of 7243723, 7243724, 7243725 via cif-deposit CGI script.	7243725.cif