Crystallography Open Database

Information card for entry 1513212

Preview

Coordinates	1513212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H70 N0 O40
Calculated formula	C43 H70 O40
SMILES	O[C@H]1[C@@H]([C@H]2O[C@@H]3O[C@H]([C@H](O[C@H]4[C@H]([C@@H]([C@@H](O[C@@H]5O[C@@H](CO)[C@H](O[C@H]6[C@H]([C@@H]([C@@H](O[C@H]7[C@H]([C@@H]([C@H]([C@H](CO)O7)O[C@@H]7O[C@@H](CO)[C@H](O[C@@H]1O[C@H]2CO)[C@H]([C@@H]7O)O)O)O)[C@H](CO)O6)O)O)[C@@H](O)[C@@H]5O)[C@@H](O4)CO)O)O)[C@H]([C@@H]3O)O)CO)O.O.O.O.O.O.O
Title of publication	Macromolecular ensembles of cyclodextrin crystallohydrates and clathrates ‒ experimental and theoretical gas ‒ and condense phase study
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	International Journal of Biological Macromolecules
Year of publication	2014
Journal volume	64
Pages of publication	383 - 391
a	15.1417 ± 0.0013 Å
b	10.184 ± 0.001 Å
c	20.937 ± 0.002 Å
α	90°
β	110.926 ± 0.003°
γ	90°
Cell volume	3015.6 ± 0.5 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.2413
Weighted residual factors for all reflections included in the refinement	0.2555
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
202445 (current)	2017-10-31	cif/1/51/32/ Updating bibliography in entries 1513210, 1513211, 1513212.	1513212.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513212.cif
91962	2014-01-02	cif/1/51/32/ Fixing bibliographies for CIFs 1513210, 1513211 and 1513212: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Moving DOIs to appropriate tag.	1513212.cif
91960	2014-01-01	cif/ Adding structures of 1513212 via cif-deposit CGI script.	1513212.cif