Crystallography Open Database

Information card for entry 1557346

Preview

Coordinates	1557346.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,2,3-Trimethyl-r-3,c-4,c-6-trinitro-t-5-trinitromethykyclohex-1-ene
Formula	C10 H12 N6 O12
Calculated formula	C10 N6 O12
SMILES	O=N(=O)[C@]1(C(=C([C@@H](N(=O)=O)[C@@H]([C@H]1N(=O)=O)C(N(=O)=O)(N(=O)=O)N(=O)=O)C)C)C.O=N(=O)[C@@]1(C(=C([C@H](N(=O)=O)[C@H]([C@@H]1N(=O)=O)C(N(=O)=O)(N(=O)=O)N(=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	10.187 ± 0.002 Å
b	13.904 ± 0.004 Å
c	12.348 ± 0.003 Å
α	90°
β	110.84 ± 0.03°
γ	90°
Cell volume	1634.5 ± 0.8 Å³
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.077
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
248315 (current)	2020-02-20	cif/ Adding structures of 1557346 via cif-deposit CGI script.	1557346.cif