Crystallography Open Database

Information card for entry 1557953

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Coordinates	1557953.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,4,6,7-Tetramethyl-r-1-nitro-t-4-trinitromethy1-1,4-dihydronaphthalene
Formula	C15 H16 N4 O8
Calculated formula	C15 N4 O8
SMILES	O=N(=O)[C@@]1(C=C[C@@](c2cc(c(cc12)C)C)(C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C.O=N(=O)[C@]1(C=C[C@](c2cc(c(cc12)C)C)(C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C
Title of publication	Photochemical Nitration by Tetranitromethane. Part XXIV. Adduct Formation in the Photochemical Reaction of 1,4,6,7-Tetramethylnaphthalene; Some Rearrangement Studies of 1,4,6,7-Tetramethyl-r-1-nitro-t-4-trinitromethyl-1,4-dihydronaphthalene and Evidence for Inverted Spin Trapping of Trinitromethanide Ion
Authors of publication	Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1995
Journal volume	49
Pages of publication	571 - 584
a	16.054 ± 0.003 Å
b	9.085 ± 0.001 Å
c	11.909 ± 0.002 Å
α	90°
β	107.69 ± 0.02°
γ	90°
Cell volume	1654.8 ± 0.5 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	0.08
Weighted residual factors for all reflections included in the refinement	0.215
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
251270 (current)	2020-04-29	cif/ Adding structures of 1557953 via cif-deposit CGI script.	1557953.cif