Crystallography Open Database

Information card for entry 1557345

Preview

Coordinates	1557345.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Nitro cycloadduct
Formula	C10 H12 N4 O4
Calculated formula	C10 N4 O8
SMILES	O=N(=O)C1(N(=O)=O)N2O[C@@]3(C(=C([C@H]1[C@@H](N(=O)=O)[C@@H]3O2)C)C)C.O=N(=O)C1(N(=O)=O)N2O[C@]3(C(=C([C@@H]1[C@H](N(=O)=O)[C@H]3O2)C)C)C
Title of publication	Photochemical Nitration by Tetranitromethane. Part XXVI. Adduct Formation in the Photochemical Reaction of 1,2,3-Trimethylbenzene: the Formation of 'Double' Adducts Including Nitronic Esters
Authors of publication	Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Young, Dawson A. W.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1996
Journal volume	50
Pages of publication	29 - 47
a	10.44 ± 0.002 Å
b	6.812 ± 0.004 Å
c	18.844 ± 0.004 Å
α	90°
β	101.17 ± 0.01°
γ	90°
Cell volume	1314.7 ± 0.9 Å³
Ambient diffraction temperature	130 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 significantly intense reflections	0.045
Weighted residual factors for all reflections included in the refinement	0.149
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
248314 (current)	2020-02-20	cif/ Adding structures of 1557345 via cif-deposit CGI script.	1557345.cif