Crystallography Open Database

Information card for entry 7127895

Preview

Coordinates	7127895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Br Cl O2
Calculated formula	C12 H12 Br Cl O2
SMILES	[Br+]1c2c(c3cccc[c]13)cccc2.[Cl-].O.O
Title of publication	Bromonium salts: diaryl-λ<sup>3</sup>-bromanes as halogen-bonding organocatalysts.
Authors of publication	Yoshida, Yasushi; Ishikawa, Seitaro; Mino, Takashi; Sakamoto, Masami
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	20
Pages of publication	2519 - 2522
a	17.8208 ± 0.0016 Å
b	7.0277 ± 0.0007 Å
c	19.5682 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2450.7 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
263646 (current)	2021-04-05	cif/ Updating files of 7127895 Original log message: Adding full bibliography for 7127895.cif.	7127895.cif
261373	2021-02-03	cif/ Adding structures of 7127895 via cif-deposit CGI script.	7127895.cif