Crystallography Open Database

Information card for entry 4119158

4119157 << 4119158 >> 4119159

Preview

Coordinates	4119158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H77 F12 N5 O29 S4
Calculated formula	C74 H77 F12 N5 O29 S4
Title of publication	Mesomorphic [2]Rotaxanes: Sheltering Ionic Cores with Interlocking Components
Authors of publication	Natalie D. Suhan; Stephen J. Loeb; S. Holger Eichhorn
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	400 - 408
a	12.442 ± 0.003 Å
b	16.488 ± 0.004 Å
c	20.443 ± 0.005 Å
α	104.939 ± 0.003°
β	90.035 ± 0.003°
γ	91.766 ± 0.003°
Cell volume	4049.9 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.2165
Weighted residual factors for all reflections included in the refinement	0.2277
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
178962 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91.	4119158.cif
103228	2014-02-27	cif/ Adding structures of 4119158 via cif-deposit CGI script.	4119158.cif