Crystallography Open Database

Information card for entry 7150600

Preview

Coordinates	7150600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H28 N4 O2.5
Calculated formula	C24 H26 N4 O2
SMILES	O=C(N)c1nnc(c2c1c1cc(cc3cc(cc2c13)C(C)(C)C)C(C)(C)C)C(=O)N
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	15.718 ± 0.0007 Å
b	13.3493 ± 0.0006 Å
c	23.9219 ± 0.001 Å
α	90°
β	92.478 ± 0.002°
γ	90°
Cell volume	5014.7 ± 0.4 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1478
Residual factor for significantly intense reflections	0.0933
Weighted residual factors for significantly intense reflections	0.2436
Weighted residual factors for all reflections included in the refinement	0.2758
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7150600.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150600.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150600.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7150600.cif