Crystallography Open Database

Information card for entry 7150611

Preview

Coordinates	7150611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 N2 O4
Calculated formula	C20 H16 N2 O4
SMILES	c1(c2c3c(ccc4ccc(c(c2c(nn1)C(=O)OC)c34)C)C)C(=O)OC
Title of publication	Diels‒Alder reactions of 3,6-disubstituted 1,2,4,5-tetrazines. Synthesis and X-ray crystal structures of diazafluoranthene derivatives
Authors of publication	Rahanyan, Nelli; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2009
Journal volume	7
Journal issue	10
Pages of publication	2082 - 2092
a	8.3958 ± 0.0002 Å
b	9.9699 ± 0.0002 Å
c	19.6247 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1642.69 ± 0.07 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.161
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180292 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/06.	7150611.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150611.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150611.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7150611.cif