Crystallography Open Database

Information card for entry 1557851

Preview

Coordinates	1557851.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6,8-Dimethyl-r-1-nitro-c-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	7.881 ± 0.002 Å
b	17.684 ± 0.004 Å
c	10.973 ± 0.002 Å
α	90°
β	102.29 ± 0.03°
γ	90°
Cell volume	1494.2 ± 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	0.059
Weighted residual factors for all reflections included in the refinement	0.171
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
251016 (current)	2020-04-22	cif/ Adding structures of 1557851 via cif-deposit CGI script.	1557851.cif