Crystallography Open Database

Information card for entry 2105073

Preview

Structure parameters

Formula	C50 H102 O46 S2
Calculated formula	C50 O46 S2
SMILES	O1[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]2[C@@H]([C@H]([C@H]1[C@H](O2)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O.S1S[C@@H](CC1)CCCCC(=O)O.O.O.O.O.O.O.O.O.O
Title of publication	Structure of the inclusion complex of β-cyclodextrin with lipoic acid from laboratory powder diffraction data
Authors of publication	Rácz, Csaba-Pal; Borodi, Gheorghe; Pop, Mihaela Maria; Kacso, Irina; Sánta, Szabolcs; Tomoaia-Cotisel, Maria
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	164 - 170
a	18.8929 Å
b	24.4634 Å
c	15.7376 Å
α	90°
β	110.52°
γ	90°
Cell volume	6812.18 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
RFsqd	0.12487
Goodness-of-fit parameter for all reflections	5.53
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5405 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
200438 (current)	2017-09-11	cif Fixing (or adding) some Z values and formulae to more sensible values	2105073.cif 2105073.hkl
180909	2016-04-02	hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/50.	2105073.cif 2105073.hkl
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105073.cif 2105073.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105073.cif 2105073.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2105073.cif 2105073.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2105073.cif 2105073.hkl
55465	2012-05-05	cif/ Adding structures of 2105073 via cif-deposit CGI script.	2105073.cif