Crystallography Open Database

Information card for entry 7154286

Preview

Coordinates	7154286.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	gamma-cyclodextrin duplex
Formula	C48 H78 O86.066 S2
Calculated formula	C48 H78 O86.1087 S2
Title of publication	A γ-cyclodextrin duplex connected with two disulfide bonds: synthesis, structure and inclusion complexes.
Authors of publication	Volkov, Sergey; Kumprecht, Lukáš; Buděšínský, Miloš; Lepšík, Martin; Dušek, Michal; Kraus, Tomáš
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	10
Pages of publication	2980 - 2985
a	29.9748 ± 0.0004 Å
b	29.9748 ± 0.0004 Å
c	29.9748 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	26932 ± 0.6 Å³
Cell temperature	119.8 ± 0.6 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	197
Hermann-Mauguin space group symbol	I 2 3
Hall space group symbol	I 2 2 3
Residual factor for all reflections	0.15
Residual factor for significantly intense reflections	0.1089
Weighted residual factors for significantly intense reflections	0.2348
Weighted residual factors for all reflections included in the refinement	0.249
Goodness-of-fit parameter for significantly intense reflections	3.34
Goodness-of-fit parameter for all reflections included in the refinement	2.77
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7154286.cif
133501	2015-03-06	cif/ Updating files of 7154286 Original log message: Adding full bibliography for 7154286.cif.	7154286.cif
129578	2015-01-13	cif/ Adding structures of 7154286 via cif-deposit CGI script.	7154286.cif