Crystallography Open Database

Information card for entry 2100140

Preview

Coordinates	2100140.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	N-(4-Iodophenyl)-4-nitrophthalimide
Formula	C14 H7 I N2 O4
Calculated formula	C14 H7 I N2 O4
SMILES	N1(C(=O)c2c(C1=O)cc(N(=O)=O)cc2)c1ccc(I)cc1
Title of publication	Isomeric <i>N</i>-(iodophenyl)nitrophthalimides: interplay of C—H···O hydrogen bonds, iodo···nitro and iodo···carbonyl interactions, and aromatic π···π stacking interactions
Authors of publication	Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, Solange M. S. V.; Wardell, James L.
Journal of publication	Acta Crystallographica Section B
Year of publication	2005
Journal volume	61
Journal issue	2
Pages of publication	227 - 237
a	4.1092 ± 0.0001 Å
b	6.7843 ± 0.0001 Å
c	48.6775 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1357.03 ± 0.05 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0402
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.213
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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