Crystallography Open Database

Information card for entry 4023155

Preview

Coordinates	4023155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 O S7
Calculated formula	C14 H14 O S7
SMILES	S1(=O)C=CSC=CSC=CSC=CSC=CSC=CSC=C1
Title of publication	Molecular Transformations of Unsaturated Thiacrown Ethers
Authors of publication	Takahiro Tsuchiya; Yosuke Okada; Toshio Shimizu; Kazunori Hirabayashi; Nobumasa Kamigata
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	76 - 80
a	9.133 ± 0.006 Å
b	17.525 ± 0.012 Å
c	25.441 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	4072 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0603
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178410 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/31.	4023155.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023155.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023155.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4023155.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023155.cif