Crystallography Open Database

Information card for entry 7150598

Preview

Coordinates	7150598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17.5 N2.5
Calculated formula	C19.66 H16 N2
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	13.9453 ± 0.0004 Å
b	25.7283 ± 0.0005 Å
c	31.5668 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	11325.8 ± 0.5 Å³
Cell temperature	260 ± 1 K
Ambient diffraction temperature	260 ± 1 K
Number of distinct elements	3
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1748
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
180291 (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 7/15/05.	7150598.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150598.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150598.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7150598.cif