Crystallography Open Database

Information card for entry 4507325

Preview

Coordinates	4507325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 I4.14 N2 S9.72
Calculated formula	C28 H20 I4.1374 N2 S9.7168
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	9.4109 ± 0.0002 Å
b	18.8592 ± 0.0003 Å
c	20.2575 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3595.34 ± 0.12 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	0.0504
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.35685 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	4507325.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507325.cif
73919	2013-02-21	cif/ Adding structures of 4507325 via cif-deposit CGI script.	4507325.cif