Crystallography Open Database

Information card for entry 2105728

Preview

Coordinates	2105728.cif
Original IUCr paper	HTML

Structure parameters

Formula	C14 H6 F8 I2 N2 O S
Calculated formula	C14 H6 F8 I2 N2 O S
Title of publication	Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals
Authors of publication	Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	149 - 156
a	21.14 ± 0.003 Å
b	10.0766 ± 0.0016 Å
c	9.5589 ± 0.0015 Å
α	90°
β	111.347 ± 0.012°
γ	90°
Cell volume	1896.5 ± 0.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105728.cif
104227	2014-03-10	cif/ hkl/ Adding structures of 2105727, 2105728, 2105729, 2105730 via cif-deposit CGI script.	2105728.cif