Crystallography Open Database

Information card for entry 4506132

Preview

Coordinates	4506132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H52 I7 Na O14
Calculated formula	C3 I7
Title of publication	Computational and Crystallographic Studies of Pseudo-Polyhalides
Authors of publication	Walsh, Rosa D.; Smith, Jessica M.; Hanks, Timothy W.; Pennington, William T.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	2759
a	14.491 ± 0.001 Å
b	14.491 ± 0.001 Å
c	8.9118 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	1620.66 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	191
Hermann-Mauguin space group symbol	P 6/m m m
Hall space group symbol	-P 6 2
Residual factor for all reflections	0.136
Residual factor for significantly intense reflections	0.1357
Weighted residual factors for significantly intense reflections	0.2961
Weighted residual factors for all reflections included in the refinement	0.2962
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
179597 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/61.	4506132.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506132.cif
62143	2012-07-07	cif/ Adding structures of 4506127, 4506128, 4506129, 4506130, 4506131, 4506132, 4506133, 4506134, 4506135, 4506136 via cif-deposit CGI script.	4506132.cif