Crystallography Open Database

Information card for entry 1557220

Preview

Structure parameters

Formula	S8
Calculated formula	S8
SMILES	S1SSSSSSS1
Title of publication	Crystal Structure of S<sub>8</sub> Molecule from Thiourea
Authors of publication	MIKURIYA, Masahiro; TANIGUCHI, Kazuki; KOYAMA, Yoshiki; WATANABE, Hiroaki; YOSHIOKA, Daisuke; MITSUHASHI, Ryoji; ASATO, Eiji
Journal of publication	X-ray Structure Analysis Online
Year of publication	2020
Journal volume	36
Journal issue	0
Pages of publication	1 - 2
a	10.331 ± 0.0008 Å
b	12.6786 ± 0.001 Å
c	24.3519 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3189.7 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	1
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557220.cif
258170	2020-10-06	cif/ Updating files of 1557220 Original log message: Adding full bibliography for 1557220.cif.	1557220.cif
247842	2020-02-04	cif/ Adding structures of 1557220 via cif-deposit CGI script.	1557220.cif