Crystallography Open Database

Information card for entry 2239502

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Structure parameters

Chemical name	2,4-Dichloro-1-iodo-6-nitrobenzene
Formula	C6 H2 Cl2 I N O2
Calculated formula	C6 H2 Cl2 I N O2
SMILES	c1(c(cc(cc1Cl)Cl)N(=O)=O)I
Title of publication	2,4-Dichloro-1-iodo-6-nitrobenzene
Authors of publication	Li, Xueshu; Parkin, Sean; Lehmler, Hans-Joachim
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	5
Pages of publication	o607
a	8.776 ± 0.0005 Å
b	6.8989 ± 0.0004 Å
c	14.3518 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	868.93 ± 0.09 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	6
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	0.0376
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181895 (current)	2016-04-06	hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95.	2239502.cif 2239502.hkl
181314	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95.	2239502.cif 2239502.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2239502.cif 2239502.hkl
111759	2014-04-27	cif/ hkl/ Adding structures of 2239502 via cif-deposit CGI script.	2239502.cif 2239502.hkl