Crystallography Open Database

Information card for entry 1506453

Preview

Coordinates	1506453.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	24_in_paper
Formula	C6 H9 I3 S3
Calculated formula	C6 H9 I3 S3
SMILES	S(C1=C(SC)[C+]1SC)C.[I-](I)I
Title of publication	Sterically stabilized cyclopropenonophanes and an electronically stabilized cyclopropenethionophane: syntheses, structural properties, and reactivity.
Authors of publication	Werz, Daniel B.; Schuster, Andreea; Gleiter, Rolf; Rominger, Frank
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	5
Pages of publication	917 - 920
a	9.6693 ± 0.0005 Å
b	14.1562 ± 0.0003 Å
c	10.6917 ± 0.0005 Å
α	90°
β	104.057 ± 0.002°
γ	90°
Cell volume	1419.66 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506453.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506453.cif
50323	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506445, 1506446, 1506447, 1506448, 1506449, 1506450, 1506451, 1506452, 1506453 via cif-deposit CGI script.	1506453.cif