Crystallography Open Database

Information card for entry 1557849

Preview

Coordinates	1557849.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6,8-Dimethyl-r-1-nitro-t-4-trinitromethyl-1,4-dihydronaphthalene
Formula	C13 H12 N4 O8
Calculated formula	C13 N4 O8
SMILES	O=N(=O)c1ccc(c2cc(cc(c12)C)C)C(N(=O)=O)(N(=O)=O)N(=O)=O
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	9.423 ± 0.002 Å
b	9.83 ± 0.002 Å
c	10.039 ± 0.002 Å
α	101.61 ± 0.03°
β	112.01 ± 0.03°
γ	112.23 ± 0.03°
Cell volume	731.5 ± 0.5 Å³
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.108
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
251014 (current)	2020-04-22	cif/ Adding structures of 1557849 via cif-deposit CGI script.	1557849.cif