Crystallography Open Database

Information card for entry 1557850

Preview

Coordinates	1557850.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Nitro cycloadduct
Formula	C13 H12 N4 O8
Calculated formula	C13 N4 O8
SMILES	O=N(=O)C1(N(=O)=O)N2O[C@]3([C@@H](O2)[C@](N(=O)=O)([C@@H]1c1c3cccc1)C)C.O=N(=O)C1(N(=O)=O)N2O[C@@]3([C@H](O2)[C@@](N(=O)=O)([C@H]1c1c3cccc1)C)C
Title of publication	Photochemical Nitration by Tetranitromethane. Part XXIII. Adduct Formation in the Photochemical Reaction of 1,3-Dimethylnaphthalene. Steric Effects and the Regiochemistry of Trinitromethanide Ion Attack on the Radical Cation of 1,3-Dimethylnaphthalene
Authors of publication	Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Robinson, Ward T.; Timmerman-Vaughan, David J.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1995
Journal volume	49
Pages of publication	482 - 494
a	7.594 ± 0.002 Å
b	23.672 ± 0.005 Å
c	8.179 ± 0.002 Å
α	90°
β	104.63 ± 0.03°
γ	90°
Cell volume	1422.6 ± 0.6 Å³
Ambient diffraction temperature	120 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	0.06
Weighted residual factors for all reflections included in the refinement	0.161
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251015 (current)	2020-04-22	cif/ Adding structures of 1557850 via cif-deposit CGI script.	1557850.cif