Crystallography Open Database

Information card for entry 1554531

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Structure parameters

Formula	C5 H4 F N5 O6
Calculated formula	C5 H4 F N5 O6
SMILES	FC(N(=O)=O)(N(=O)=O)Cn1cnc(N(=O)=O)c1
Title of publication	N-(2-Fluoro-2,2-dinitroethyl)azoles: a novel assembly of diverse explosophoric building blocks for energetic compound design
Authors of publication	Palysaeva, Nadezhda V.; Gladyshkin, Aleksei G.; Vatsadze, Irina A.; Suponitsky, Kyrill Yu.; Dmitriev, Dmitry E.; Sheremetev, Aleksei B.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	2
Pages of publication	249
a	6.6055 ± 0.0003 Å
b	11.5186 ± 0.0005 Å
c	23.4809 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1786.57 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554531.cif
237313	2019-11-24	cif/ Adding structures of 1554528, 1554529, 1554530, 1554531 via cif-deposit CGI script.	1554531.cif