Crystallography Open Database

Information card for entry 1558574

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Coordinates	1558574.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans-2,6-dimethyl-1-nitro-4-trinitromethyl-1,4-dihydronaphthalene
Formula	C13 H12 N4 O8
Calculated formula	C13 N4 O8
SMILES	O=N(=O)[C@@H]1C(=C[C@H](c2cc(ccc12)C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C.O=N(=O)[C@H]1C(=C[C@@H](c2cc(ccc12)C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C
Title of publication	Photochemical Nitration by Tetranitromethane. Part XXI. The Regiochemistry of Nitrito‒Trinitromethyl and Nitro‒Trinitromethyl Addition to 2,6-Dimethylnaphthalene
Authors of publication	Calvert, Jane L.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1994
Journal volume	48
Pages of publication	917 - 928
a	9.621 ± 0.002 Å
b	9.708 ± 0.002 Å
c	9.72 ± 0.002 Å
α	101.03 ± 0.03°
β	117.6 ± 0.03°
γ	105 ± 0.03°
Cell volume	723.9 ± 0.5 Å³
Ambient diffraction temperature	130 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 all reflections included in the refinement	0.099
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
254228 (current)	2020-07-13	cif/ Adding structures of 1558574 via cif-deposit CGI script.	1558574.cif