Crystallography Open Database

Information card for entry 1558576

Preview

Coordinates	1558576.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Nitro cycloadduct
Formula	C13 H12 N4 O8
Calculated formula	C13 N4 O8
SMILES	O1N2O[C@@]3([C@H]1c1c([C@@H]([C@H]3N(=O)=O)C2(N(=O)=O)N(=O)=O)cc(cc1)C)C.O1N2O[C@]3([C@@H]1c1c([C@H]([C@@H]3N(=O)=O)C2(N(=O)=O)N(=O)=O)cc(cc1)C)C
Title of publication	Photochemical Nitration by Tetranitromethane. Part XXI. The Regiochemistry of Nitrito‒Trinitromethyl and Nitro‒Trinitromethyl Addition to 2,6-Dimethylnaphthalene
Authors of publication	Calvert, Jane L.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1994
Journal volume	48
Pages of publication	917 - 928
a	15.234 ± 0.003 Å
b	11.663 ± 0.002 Å
c	8.531 ± 0.002 Å
α	90°
β	105.23 ± 0.03°
γ	90°
Cell volume	1462.5 ± 0.6 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	0.0425
Weighted residual factors for all reflections included in the refinement	0.108
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
254230 (current)	2020-07-13	cif/ Adding structures of 1558576 via cif-deposit CGI script.	1558576.cif