Crystallography Open Database

Information card for entry 1571415

Preview

Coordinates	1571415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H7 Br Cl I
Calculated formula	C12 H7 Br Cl I
SMILES	c1ccc(c(c1c1c(cccc1)Br)I)Cl
Title of publication	Easy access to polyhalogenated biaryls: regioselective (di)halogenation of hypervalent bromines and chlorines.
Authors of publication	Carter Martos, Daniel; de Abreu, Maxime; Hauk, Pascal; Fackler, Philipp; Wencel-Delord, Joanna
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	18
Pages of publication	6770 - 6776
a	7.5445 ± 0.0003 Å
b	7.7965 ± 0.0003 Å
c	11.5759 ± 0.0004 Å
α	81.165 ± 0.001°
β	73.519 ± 0.001°
γ	64.541 ± 0.001°
Cell volume	589.13 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0425
Weighted residual factors for all reflections included in the refinement	0.0439
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
292910 (current)	2024-07-05	cif/ Updating files of 1571414, 1571415, 1571416, 1571417 Original log message: Adding full bibliography for 1571414--1571417.cif.	1571415.cif
291147	2024-04-10	cif/ Adding structures of 1571414, 1571415, 1571416, 1571417 via cif-deposit CGI script.	1571415.cif