Crystallography Open Database

Information card for entry 1574632

Preview

Coordinates	1574632.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-1-(4-Bromophenyl)but-2-en-1-one
Formula	C10 H9 Br O
Calculated formula	C10 H9 Br O
Title of publication	(E)-1-(4-Bromophenyl)but-2-en-1-one
Authors of publication	Sonneck, Marcel; Spannenberg, Anke; Wohlrab, Sebastian; Peppel, Tim
Journal of publication	IUCrData
Year of publication	2025
Journal volume	10
Journal issue	5
Pages of publication	x250415
a	5.5734 ± 0.0009 Å
b	8.1618 ± 0.0013 Å
c	10.6194 ± 0.0016 Å
α	98.577 ± 0.002°
β	96.441 ± 0.002°
γ	102.546 ± 0.002°
Cell volume	461 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0221
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0511
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1574632.cif
299659	2025-05-14	cif/ Adding structures of 1574632 via cif-deposit CGI script.	1574632.cif