Crystallography Open Database

Information card for entry 4507326

Preview

Coordinates	4507326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 I3 N S2
Calculated formula	C14 H10 I3 N S2
Title of publication	Air-Stable Cyclohexasulfur as Cocrystal
Authors of publication	Sugimoto, Kunihisa; Uemachi, Hiroshi; Maekawa, Masahiko; Fujiwara, Akihiko
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	2
Pages of publication	433
a	9.58 ± 0.0003 Å
b	18.999 ± 0.0006 Å
c	19.0798 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3472.72 ± 0.19 Å³
Cell temperature	20 ± 1 K
Ambient diffraction temperature	20 ± 1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.35685 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179609 (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 4/50/73.	4507326.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507326.cif
73920	2013-02-21	cif/ Adding structures of 4507326 via cif-deposit CGI script.	4507326.cif