Crystallography Open Database

Information card for entry 7150606

Preview

Coordinates	7150606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 N4
Calculated formula	C24 H14 N4
SMILES	c1(c2c3cccc4c3c(c2c(nn1)c1ccccn1)ccc4)c1ccccn1
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	21.423 ± 0.0005 Å
b	10.0153 ± 0.0003 Å
c	7.9227 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1699.88 ± 0.09 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1673
Weighted residual factors for all reflections included in the refinement	0.1879
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	7150606.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150606.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150606.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7150606.cif