Crystallography Open Database

Information card for entry 4107973

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Structure parameters

Formula	C13 H6 F3 I2 N
Calculated formula	C13 H6 F3 I2 N
SMILES	Ic1c(F)c(I)c(F)c(/C=C/c2ccncc2)c1F
Title of publication	Assembly of Crystalline Halogen-Bonded Materials by Physical Vapor Deposition
Authors of publication	Tanya Shirman; Dalia Freeman; Yael Diskin Posner; Isai Feldman; Antonio Facchetti; Milko E. van der Boom
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	8162 - 8163
a	4.229 ± 0.0008 Å
b	14.112 ± 0.003 Å
c	23.312 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1391.3 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0382
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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