Crystallography Open Database

Information card for entry 7059685

Preview

Coordinates	7059685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H16 F12 N7 O3 P2
Calculated formula	C23 H16 F12 N7 O3 P2
Title of publication	Serendipitous isolation of a triazinone-based air stable organic radical: synthesis, crystal structure, and computation
Authors of publication	Madhu, Vedichi; Kanakati, Arun Kumar; Das, Samar K.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	26
Pages of publication	10781 - 10785
a	8.633 ± 0.004 Å
b	12.422 ± 0.006 Å
c	13.653 ± 0.006 Å
α	87.328 ± 0.008°
β	89.11 ± 0.007°
γ	79.874 ± 0.008°
Cell volume	1439.7 ± 1.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1513
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.1874
Weighted residual factors for all reflections included in the refinement	0.2247
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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