Crystallography Open Database

Information card for entry 1504829

Preview

Coordinates	1504829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 O4 S3
Calculated formula	C18 H14 O4 S3
SMILES	S1(=O)(=O)c2ccccc2C(=C1c1sccc1C)C1=C(C=CS1(=O)=O)C
Title of publication	"Lock and key control" of photochromic reactivity by controlling the oxidation/reduction state.
Authors of publication	Li, Xiaochuan; Ma, Yuzhen; Wang, Bingcai; Li, Gongan
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	16
Pages of publication	3639 - 3642
a	7.6034 ± 0.0009 Å
b	12.87 ± 0.0015 Å
c	9.4298 ± 0.0011 Å
α	90°
β	110.788 ± 0.001°
γ	90°
Cell volume	862.69 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	1504829.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504829.cif
42399	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504829 via cif-deposit CGI script.	1504829.cif