Crystallography Open Database

Information card for entry 4124461

Preview

Coordinates	4124461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H23 F9 I2 N6 O6 S2
Calculated formula	C29 H23 F9.003 I2 N6 O6 S2
Title of publication	Cationic Multidentate Halogen-Bond Donors in Halide Abstraction Organocatalysis: Catalyst Optimization by Preorganization.
Authors of publication	Jungbauer, Stefan H.; Huber, Stefan M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	37
Pages of publication	12110 - 12120
a	12.053 ± 0.0016 Å
b	13.0094 ± 0.0015 Å
c	13.3989 ± 0.0016 Å
α	84.363 ± 0.014°
β	84.563 ± 0.015°
γ	66.768 ± 0.014°
Cell volume	1917.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1459
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	0.924
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
160537 (current)	2015-10-06	cif/ Updating files of 4124460, 4124461, 4124462 Original log message: Adding full bibliography for 4124460--4124462.cif.	4124461.cif
155849	2015-09-11	cif/ Adding structures of 4124461 via cif-deposit CGI script.	4124461.cif