Crystallography Open Database

Information card for entry 2238851

Preview

Coordinates	2238851.cif
Original IUCr paper	HTML

Structure parameters

Common name	4,4'-Dinitrodiphenyl ether
Chemical name	1-Nitro-4-(4-nitrophenoxy)benzene
Formula	C12 H8 N2 O5
Calculated formula	C12 H8 N2 O5
SMILES	O(c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1
Title of publication	1-Nitro-4-(4-nitrophenoxy)benzene: a second monoclinic polymorph
Authors of publication	Naz, Mehwish; Akhter, Zareen; McKee, Vickie; Nadeem, Arif
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1747
a	8.1114 ± 0.0005 Å
b	11.8942 ± 0.0007 Å
c	12.397 ± 0.0007 Å
α	90°
β	106.402 ± 0.001°
γ	90°
Cell volume	1147.37 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238851.cif
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.	2238851.cif
92089	2014-01-12	cif/ Adding structures of 2238851 via cif-deposit CGI script.	2238851.cif