Crystallography Open Database

Information card for entry 2012908

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Structure parameters

Chemical name	2,6-Diiodo-4-nitrophenyl acetate
Formula	C8 H5 I2 N O4
Calculated formula	C8 H5 I2 N O4
Title of publication	2,6-Diiodo-4-nitrophenol, 2,6-diiodo-4-nitrophenyl acetate and 2,6-diiodo-4-nitroanisole: interplay of hydrogen bonds, iodo‒nitro interactions and aromatic π‒π-stacking interactions to give supramolecular structures in one, two and three dimensions
Authors of publication	Garden, Simon J.; da Cunha, Fernanda R.; Wardell, James L.; 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	8
Pages of publication	o463 - o466
a	8.0608 ± 0.0009 Å
b	12.4501 ± 0.0014 Å
c	11.679 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1172.1 ± 0.2 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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