Crystallography Open Database

Information card for entry 4122385

Preview

Coordinates	4122385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C276 H212 B6 Cu3 F24 N22 O26
Calculated formula	C276 H212 B6 Cu3 F24 N22 O26
Title of publication	Enantiomerically Pure Trinuclear Helicates via Diastereoselective Self-Assembly and Characterization of Their Redox Chemistry.
Authors of publication	Gütz, Christoph; Hovorka, Rainer; Struch, Niklas; Bunzen, Jens; Meyer-Eppler, Georg; Qu, Zheng-Wang; Grimme, Stefan; Topić, Filip; Rissanen, Kari; Cetina, Mario; Engeser, Marianne; Lützen, Arne
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	33
Pages of publication	11830 - 11838
a	17.0006 ± 0.0002 Å
b	20.7788 ± 0.0003 Å
c	43.9704 ± 0.0007 Å
α	90°
β	90.9576 ± 0.0014°
γ	90°
Cell volume	15530.5 ± 0.4 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	7
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0855
Weighted residual factors for significantly intense reflections	0.2383
Weighted residual factors for all reflections included in the refinement	0.265
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179025 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/23.	4122385.cif
123033	2014-09-06	cif/ Updating files of 4122385 Original log message: Adding full bibliography for 4122385.cif.	4122385.cif
122070	2014-08-18	cif/ Adding structures of 4122385 via cif-deposit CGI script.	4122385.cif