Crystallography Open Database

Information card for entry 4115621

Preview

Coordinates	4115621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H60 O16
Calculated formula	C38 H52 O16
Title of publication	A Well-Resolved Ice-like (H2O)8 Cluster in an Organic Supramolecular Complex
Authors of publication	Jerry L. Atwood; Leonard J. Barbour; Timothy J. Ness; Colin L. Raston; Paul L. Raston
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	7192 - 7193
a	16.2553 ± 0.0007 Å
b	16.2553 ± 0.0007 Å
c	15.0336 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3972.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	137
Hermann-Mauguin space group symbol	P 42/n m c :2
Hall space group symbol	-P 4ac 2a
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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
178927 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/56.	4115621.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115621.cif
69223	2012-12-04	cif/ Adding structures of 4115621 via cif-deposit CGI script.	4115621.cif