Crystallography Open Database

Information card for entry 7250219

Preview

Coordinates	7250219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H7 Br Se
Calculated formula	C12 H7 Br Se
Title of publication	Tuning carbonyl interactions in dibenzochalcogenophenes
Authors of publication	Höfmann, Lea; Wölper, Christoph; Huber, Alexander; Siera, Hannah; Daniliuc, Constantin G.; Haberhauer, Gebhard; Voskuhl, Jens
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	18
Pages of publication	2902 - 2909
a	17.2909 ± 0.0014 Å
b	4.0044 ± 0.0003 Å
c	14.8721 ± 0.0012 Å
α	90°
β	105.375 ± 0.0019°
γ	90°
Cell volume	992.89 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0286
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
300732 (current)	2025-07-06	cif/ Updating files of 7250216, 7250217, 7250218, 7250219, 7250220, 7250221, 7250222, 7250223, 7250224 Original log message: Adding full bibliography for 7250216--7250224.cif.	7250219.cif
298708	2025-04-04	cif/ Adding structures of 7250216, 7250217, 7250218, 7250219, 7250220, 7250221, 7250222, 7250223, 7250224 via cif-deposit CGI script.	7250219.cif