Crystallography Open Database

Information card for entry 2023349

2023348 << 2023349 >> 2023350

Preview

Coordinates	2023349.cif
Original IUCr paper	HTML

Structure parameters

Common name	2,2-Dibromo-1-(<i>p</i>-tolyl)ethan-1-one
Chemical name	2,2-Dibromo-1-(4-methylphenyl)ethan-1-one
Formula	C9 H8 Br2 O
Calculated formula	C9 H8 Br2 O
Title of publication	Syntheses, crystal structures, Hirshfeld surface analyses and crystal voids of 1-(4-bromophenyl)-2,2-dichloroethan-1-one and 2,2-dibromo-1-(p-tolyl)ethan-1-one
Authors of publication	Gurbanov, Atash V.; Guseinov, Firudin I.; Samigullina, Aida I.; Hökelek, Tuncer; Hasanov, Khudayar I.; Javadzade, Tahir A.; Belay, Alebel N.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	2
a	6.6243 ± 0.0001 Å
b	9.9574 ± 0.0001 Å
c	14.3804 ± 0.0002 Å
α	90°
β	92.52 ± 0.001°
γ	90°
Cell volume	947.63 ± 0.02 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0274
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297319 (current)	2025-01-15	cif/ Adding structures of 2023348, 2023349 via cif-deposit CGI script.	2023349.cif