Crystallography Open Database

Information card for entry 1559025

Preview

Coordinates	1559025.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,4,5,8-tetramethyl-r-l-nitro-c-2-trinitromethyl-1,2-dihydronaphthalene
Formula	C15 H16 N4 O8
Calculated formula	C15 N4 O8
SMILES	O=N(=O)[C@]1([C@H](C=C(c2c(ccc(c12)C)C)C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C.O=N(=O)[C@@]1([C@@H](C=C(c2c(ccc(c12)C)C)C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C
Title of publication	Photochemical Nitration by Tetranitromethane. XI. Isolation and X-Ray Structural Analysis of an Anomalous cis-1-Nitro/2-trinitromethyl Adduct from 1,4,5,8-Tetramethylnaphthalene
Authors of publication	Eberson, Lennart; Calvert, Jane L.; Hartshorn, Michael P.; Robinson, Ward T.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1993
Journal volume	47
Pages of publication	1025 - 1034
a	6.404 ± 0.0003 Å
b	9.553 ± 0.005 Å
c	14.08 ± 0.01 Å
α	83.74 ± 0.05°
β	86.12 ± 0.05°
γ	75.7 ± 0.04°
Cell volume	829 ± 0.8 Å³
Ambient diffraction temperature	183 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	0.037
Weighted residual factors for significantly intense reflections	0.085
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
256251 (current)	2020-09-09	cif/ Adding structures of 1559025 via cif-deposit CGI script.	1559025.cif