Crystallography Open Database

Information card for entry 7150604

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Structure parameters

Formula	C28 H18 Cl2 N2
Calculated formula	C28 H18 Cl2 N2
SMILES	Clc1ccc(Cc2nnc(c3c2c2cccc4cccc3c24)Cc2ccc(Cl)cc2)cc1
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	9.5615 ± 0.0002 Å
b	9.9958 ± 0.0003 Å
c	12.942 ± 0.0003 Å
α	85.6212 ± 0.0013°
β	72.6708 ± 0.0012°
γ	62.3017 ± 0.0014°
Cell volume	1042.65 ± 0.05 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1924
Weighted residual factors for all reflections included in the refinement	0.2015
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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