Crystallography Open Database

Information card for entry 1557348

Preview

Coordinates	1557348.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Trinitro nitronic ester
Formula	C10 H12 N4 O8
Calculated formula	C10 N4 O8
SMILES	O1N(=O)=C(N(=O)=O)[C@@H]2[C@@H](N(=O)=O)[C@]1(C(=C([C@H]2N(=O)=O)C)C)C.O1N(=O)=C(N(=O)=O)[C@H]2[C@H](N(=O)=O)[C@@]1(C(=C([C@@H]2N(=O)=O)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	6.48 ± 0.007 Å
b	14.84 ± 0.009 Å
c	26.79 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	2576 ± 4 Å³
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.097
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
248317 (current)	2020-02-20	cif/ Adding structures of 1557348 via cif-deposit CGI script.	1557348.cif