Crystallography Open Database

Information card for entry 1513210

Preview

Coordinates	1513210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H114 N0 O73
Calculated formula	C72 H114 O73
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	9.4126 ± 0.0014 Å
b	14.233 ± 0.002 Å
c	37.401 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5010.6 ± 1.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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.	1513210.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.	1513210.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.	1513210.cif
91958	2014-01-01	cif/ Adding structures of 1513210 via cif-deposit CGI script.	1513210.cif