Crystallography Open Database

Information card for entry 7111815

Preview

Coordinates	7111815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C168 H214 N26 O20
Calculated formula	C168 H212 N26 O20
Title of publication	Water-mediated inclusion of benzoates and tosylates inside the bambusuril macrocycle
Authors of publication	Vaclav Havel; Vladimir Sindelar; Marek Necas; Angel E. Kaifer
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	1372
a	17.727 ± 0.0004 Å
b	20.2092 ± 0.0005 Å
c	22.915 ± 0.0006 Å
α	90°
β	107.271 ± 0.003°
γ	90°
Cell volume	7839.1 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0933
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	0.806
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180232 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/18.	7111815.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7111815.cif
100888	2014-02-10	cif/ Adding structures of 7111815, 7111816 via cif-deposit CGI script.	7111815.cif