Crystallography Open Database

Information card for entry 1557554

Preview

Coordinates	1557554.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	t-2-Nitro-r-1-trinitromethyl-1,2-dihydrodibenzofuran
Formula	C13 H8 N4 O9
Calculated formula	C13 N4 O9
SMILES	o1c2C=C[C@@H](N(=O)=O)[C@@H](c2c2ccccc12)C(N(=O)=O)(N(=O)=O)N(=O)=O.o1c2C=C[C@H](N(=O)=O)[C@H](c2c2ccccc12)C(N(=O)=O)(N(=O)=O)N(=O)=O
Title of publication	Photochemical Nitration by Tetranitromethane. Part XXX. Product Isolation and Identification in the Photochemical Reaction of Dibenzofuran
Authors of publication	Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Wood, Bryan R.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1996
Journal volume	50
Pages of publication	587 - 595
a	12.16 ± 0.003 Å
b	8.519 ± 0.002 Å
c	27.78 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2877.8 ± 1.4 Å³
Ambient diffraction temperature	163 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections included in the refinement	0.057
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
249190 (current)	2020-03-09	cif/ Adding structures of 1557554 via cif-deposit CGI script.	1557554.cif