Crystallography Open Database

Information card for entry 2105730

Preview

Coordinates	2105730.cif
Original IUCr paper	HTML

Structure parameters

Formula	C40 H26 F8 I2 N4 O2
Calculated formula	C40 H26 F8 I2 N4 O2
SMILES	Fc1c(/N=N/c2c(F)c(F)c(c(c2F)F)I)c(F)c(c(c1F)I)F.COc1ccc(cc1)/C=C/c1ccncc1.COc1ccc(cc1)/C=C/c1ccncc1
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	5.9758 ± 0.0006 Å
b	13.998 ± 0.002 Å
c	21.989 ± 0.003 Å
α	80.264 ± 0.012°
β	88.694 ± 0.012°
γ	81.381 ± 0.012°
Cell volume	1792.4 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	2105730.cif
104227	2014-03-10	cif/ hkl/ Adding structures of 2105727, 2105728, 2105729, 2105730 via cif-deposit CGI script.	2105730.cif