Crystallography Open Database

Information card for entry 2108115

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Structure parameters

Formula	C24 H29 F4 I N2 O
Calculated formula	C24 H29 F4 I N2 O
SMILES	Ic1c(F)c(F)c(/N=N/c2ccc(OCCCCCCCCCCCC)cc2)c(F)c1F
Title of publication	Halogen bonding stabilizes a <i>cis</i>-azobenzene derivative in the solid state: a crystallographic study
Authors of publication	Saccone, Marco; Siiskonen, Antti; Fernandez-Palacio, Franisco; Priimagi, Arri; Terraneo, Giancarlo; Resnati, Giuseppe; Metrangolo, Pierangelo
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	227 - 233
a	7.4374 ± 0.0009 Å
b	10.2935 ± 0.0012 Å
c	16.536 ± 0.002 Å
α	105.237 ± 0.01°
β	101.641 ± 0.01°
γ	95.607 ± 0.012°
Cell volume	1181 ± 0.3 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	0.0379
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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