Crystallography Open Database

Information card for entry 2012818

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Structure parameters

Chemical name	N-(2-Iodobenzylidene)-3-nitroaniline
Formula	C13 H9 I N2 O2
Calculated formula	C13 H9 I N2 O2
SMILES	c1(/N=C/c2c(I)cccc2)cc(N(=O)=O)ccc1
Title of publication	<i>N</i>-(2-Iodobenzylidene)-3-nitroaniline: sheets formed by a combination of C—H···O hydrogen bonds and two aromatic π–π-stacking interactions
Authors of publication	Wardell, James L.; Wardell, Solange M. S. V.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	7
Pages of publication	o428 - o430
a	7.7405 ± 0.0002 Å
b	8.3297 ± 0.0002 Å
c	11.3317 ± 0.0003 Å
α	82.257 ± 0.0009°
β	71.5605 ± 0.0008°
γ	62.7543 ± 0.001°
Cell volume	616.17 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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