Crystallography Open Database

Information card for entry 1506586

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Structure parameters

Formula	C21 H13 F7 N2 O2 S
Calculated formula	C21 H13 F7 N2 O2 S
SMILES	S(=O)(c1ccc(cc1)C)c1cc(N=Nc2c(c(c(c(c2F)F)C(F)(F)F)F)F)ccc1OC
Title of publication	Enantiopure sulfinyl azobenzenes as chiroptical switches.
Authors of publication	Carreño, M Carmen; García, Isabel; Ribagorda, María; Merino, Estíbaliz; Pieraccini, Silvia; Spada, Gian Piero
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	14
Pages of publication	2869 - 2872
a	6.2725 ± 0.0001 Å
b	10.1448 ± 0.0003 Å
c	31.1819 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1984.21 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506586.cif
176729	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.	1506586.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506586.cif
50424	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506586 via cif-deposit CGI script.	1506586.cif