Crystallography Open Database

Information card for entry 1546837

Preview

Coordinates	1546837.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S-Sumanene
Chemical name	S-Sumanene
Formula	C18 H6 S3
Calculated formula	C18 H6 S3
SMILES	c12ccc3c4c5c(ccc6c5c5c(ccc(c5c14)s2)s6)s3
Title of publication	Iodine-doped sumanene and its application for the synthesis of chalcogenasumanenes and silasumanenes
Authors of publication	Tan, Qitao; Zhou, Dandan; Zhang, Tao; Liu, Bingxin; Xu, Bin
Journal of publication	Chemical Communications
Year of publication	2017
Journal volume	53
Journal issue	74
Pages of publication	10279 - 10282
a	9.785 ± 0.003 Å
b	7.3055 ± 0.0019 Å
c	9.929 ± 0.003 Å
α	90°
β	118.84 ± 0.002°
γ	90°
Cell volume	621.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546837.cif
199954	2017-08-26	cif/ Adding structures of 1546837, 1546838 via cif-deposit CGI script.	1546837.cif