Crystallography Open Database

Information card for entry 4124460

Preview

Coordinates	4124460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H31 Cl4 I4 N9
Calculated formula	C30 H31 Cl4 I4 N9
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	15.3276 ± 0.0012 Å
b	11.0066 ± 0.001 Å
c	24.485 ± 0.002 Å
α	90°
β	102.697 ± 0.009°
γ	90°
Cell volume	4029.7 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124460.cif
160537	2015-10-06	cif/ Updating files of 4124460, 4124461, 4124462 Original log message: Adding full bibliography for 4124460--4124462.cif.	4124460.cif
155848	2015-09-11	cif/ Adding structures of 4124460 via cif-deposit CGI script.	4124460.cif