Crystallography Open Database

Information card for entry 1507429

Preview

Coordinates	1507429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 Se4
Calculated formula	C10 H12 Se4
SMILES	[Se]1CCC[Se]C#C[Se]CCC[Se]C#C1
Title of publication	Self-Organization of Chalcogen-Containing Cyclic Alkynes and Alkenes To Yield Columnar Structures
Authors of publication	Werz, Daniel B.; Staeb, Tobias H.; Benisch, Christoph; Rausch, Bernhard J.; Rominger, Frank; Gleiter, Rolf
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	3
Pages of publication	339
a	4.5764 ± 0.0001 Å
b	13.449 ± 0.0003 Å
c	10.3777 ± 0.0001 Å
α	90°
β	95.939 ± 0.001°
γ	90°
Cell volume	635.3 ± 0.02 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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.	1507429.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507429.cif
53959	2012-04-20	cif/ Adding structures of 1507429, 1507430, 1507431, 1507432 via cif-deposit CGI script.	1507429.cif